Receptor
PDB id Resolution Class Description Source Keywords
1WKL 2.2 Å EC: 2.7.4.6 CRYSTAL STRUCTURE OF NUCLEOSIDE DIPHOSPHATE KINASE FROM THER THERMOPHILUS HB8 IN COMPLEX WITH ATP AND ADP THERMUS THERMOPHILUS NUCLEOTIDE DIPHOSPHATE KINASE COMPLEX WITH ATP AND ADP REAINTERMEDIATE THERMUS THERMOPHILUS HB8 KINASE RIKEN STRUCGENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF NUCLEOSIDE DIPHOSPHATE KINASE THERMUS THERMOPHILUS HB8 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:646;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
ATP B:856;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
MG B:900;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PHS A:138;
Invalid;
none;
submit data
81.996 H3 O3 P OP(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WKL 2.2 Å EC: 2.7.4.6 CRYSTAL STRUCTURE OF NUCLEOSIDE DIPHOSPHATE KINASE FROM THER THERMOPHILUS HB8 IN COMPLEX WITH ATP AND ADP THERMUS THERMOPHILUS NUCLEOTIDE DIPHOSPHATE KINASE COMPLEX WITH ATP AND ADP REAINTERMEDIATE THERMUS THERMOPHILUS HB8 KINASE RIKEN STRUCGENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF NUCLEOSIDE DIPHOSPHATE KINASE THERMUS THERMOPHILUS HB8 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1WKL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1F6T - TBD C10 H19 B N2 O10 P2 [BH3-][P@@....
2 1NDP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3FKB - TNM C9 H15 N5 O7 P2 C[C@H](Cn1....
4 1KDN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1LWX - AZD C10 H15 N5 O10 P2 CC1=CN(C(=....
6 1NDC - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
7 2BEF - BEF ADP n/a n/a
8 1F3F Kd = 21.3 uM D4T C10 H15 N2 O13 P3 CC1=CN(C(=....
9 4CP5 Kd = 452 uM EOI C9 H16 N5 O9 P3 S C[C@H](Cn1....
10 1B4S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1S5Z - SON C12 H16 N5 O8 P c1nc(c2c(n....
12 1MN7 - ABT C10 H17 B N5 O12 P3 B=P(O)(OC[....
13 3NGU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1WKL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1ZS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 4UOG - YYY C9 H15 N3 O10 P2 C1[C@@H]([....
17 4UOH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1BE4 - PCG C10 H12 N5 O7 P c1nc2c(n1[....
19 3BBB - DG C10 H14 N5 O7 P c1nc2c(n1[....
20 1NUE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
21 1BHN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
22 2HVD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1UCN Kd = 6 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3BBF - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
25 2HVE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1F6T - TBD C10 H19 B N2 O10 P2 [BH3-][P@@....
2 1NDP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3FKB - TNM C9 H15 N5 O7 P2 C[C@H](Cn1....
4 1KDN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 1LWX - AZD C10 H15 N5 O10 P2 CC1=CN(C(=....
6 1NDC - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
7 2BEF - BEF ADP n/a n/a
8 1F3F Kd = 21.3 uM D4T C10 H15 N2 O13 P3 CC1=CN(C(=....
9 4CP5 Kd = 452 uM EOI C9 H16 N5 O9 P3 S C[C@H](Cn1....
10 1B4S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1S5Z - SON C12 H16 N5 O8 P c1nc(c2c(n....
12 1MN7 - ABT C10 H17 B N5 O12 P3 B=P(O)(OC[....
13 3EVO - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
14 3ELH - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
15 3GP9 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 3EJM - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
17 3FBB - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
18 3EMT - DGI C10 H15 N5 O10 P2 c1nc2c(n1[....
19 3FCV - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
20 3EIC - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
21 3EVM - YYY C9 H15 N3 O10 P2 C1[C@@H]([....
22 3B6B - DGI C10 H15 N5 O10 P2 c1nc2c(n1[....
23 3FCW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
24 2B8Q - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
25 3DKD - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
26 3DDI - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
27 3FBE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
28 3ETM - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
29 3GPA - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
30 3ENA - DGI C10 H15 N5 O10 P2 c1nc2c(n1[....
31 3EM1 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
32 3EE3 - CDP MG n/a n/a
33 3NGU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 3Q86 - GTP MG n/a n/a
35 3Q8U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 3Q8V - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
37 1WKL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
38 1ZS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 4UOG - YYY C9 H15 N3 O10 P2 C1[C@@H]([....
40 4UOH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 2AZ3 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
42 1NHK - CMP C10 H12 N5 O6 P c1nc(c2c(n....
43 1NLK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 1BE4 - PCG C10 H12 N5 O7 P c1nc2c(n1[....
45 3BBB - DG C10 H14 N5 O7 P c1nc2c(n1[....
46 1NUE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
47 1BHN - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
48 2HVD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 1UCN Kd = 6 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50 3BBF - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
51 2HVE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADP; Similar ligands found: 435
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 A2D 0.895522 0.971831
4 AQP 0.887324 1
5 5FA 0.887324 1
6 AP5 0.884058 0.971831
7 B4P 0.884058 0.971831
8 BA3 0.869565 0.971831
9 AN2 0.84507 0.985915
10 M33 0.833333 0.958333
11 ACQ 0.826667 0.972222
12 A 0.823529 0.971429
13 AMP 0.823529 0.971429
14 ACP 0.821918 0.972222
15 AR6 0.810811 0.971831
16 APR 0.810811 0.971831
17 ANP 0.802632 0.972222
18 AD9 0.8 0.972222
19 AGS 0.8 0.945946
20 SAP 0.8 0.945946
21 ADX 0.783784 0.873418
22 CA0 0.783784 0.945205
23 TAT 0.779221 0.958904
24 AMP MG 0.774648 0.891892
25 50T 0.773333 0.958333
26 ABM 0.763889 0.917808
27 APC 0.763158 0.958904
28 PRX 0.763158 0.893333
29 ATF 0.759494 0.958904
30 A22 0.753086 0.985915
31 A12 0.743243 0.958904
32 AP2 0.743243 0.958904
33 ADP MG 0.736842 0.905405
34 SRA 0.736111 0.918919
35 ADQ 0.73494 0.945205
36 25L 0.732558 0.985915
37 ADP BEF 0.727273 0.881579
38 BEF ADP 0.727273 0.881579
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 ADP PO3 0.708861 0.943662
44 PAP 0.708861 0.985714
45 ATR 0.708861 0.971429
46 SRP 0.707317 0.906667
47 7D3 0.706667 0.905405
48 25A 0.702381 0.971831
49 ATP MG 0.7 0.905405
50 OAD 0.697674 0.945205
51 RBY 0.6875 0.932432
52 ADV 0.6875 0.932432
53 00A 0.686047 0.883117
54 5SV 0.682353 0.848101
55 8QN 0.682353 0.931507
56 OOB 0.682353 0.931507
57 3OD 0.681818 0.945205
58 BIS 0.681818 0.933333
59 ADP ALF 0.674699 0.87013
60 ALF ADP 0.674699 0.87013
61 AMO 0.674419 0.932432
62 4AD 0.674419 0.92
63 PAJ 0.674419 0.884615
64 GAP 0.670732 0.893333
65 MAP 0.670588 0.945946
66 DLL 0.666667 0.931507
67 ANP MG 0.666667 0.894737
68 VO4 ADP 0.666667 0.931507
69 AHX 0.666667 0.896104
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LAD 0.651685 0.860759
75 WAQ 0.651685 0.883117
76 PR8 0.651685 0.85
77 ITT 0.65 0.943662
78 7D4 0.65 0.905405
79 G5P 0.648936 0.921053
80 RAB 0.647059 0.84507
81 ADN 0.647059 0.84507
82 XYA 0.647059 0.84507
83 TXA 0.644444 0.932432
84 1ZZ 0.644444 0.839506
85 ME8 0.644444 0.839506
86 NB8 0.644444 0.896104
87 FYA 0.644444 0.905405
88 6AD 0.642857 0.909091
89 ADP BMA 0.640449 0.918919
90 G3A 0.638298 0.921053
91 DAL AMP 0.632184 0.905405
92 AFH 0.631579 0.884615
93 9SN 0.630435 0.871795
94 GTA 0.625 0.886076
95 YAP 0.623656 0.894737
96 FA5 0.623656 0.906667
97 UP5 0.622449 0.92
98 XAH 0.617021 0.839506
99 AV2 0.616279 0.917808
100 AOC 0.615385 0.821918
101 48N 0.612245 0.896104
102 4UV 0.610526 0.894737
103 TXD 0.606061 0.907895
104 DND 0.606061 0.932432
105 NAX 0.606061 0.873418
106 NXX 0.606061 0.932432
107 NAI 0.606061 0.907895
108 6V0 0.606061 0.896104
109 5N5 0.605634 0.819444
110 5AS 0.604938 0.77907
111 A4P 0.60396 0.843373
112 DAT 0.60241 0.905405
113 A2R 0.602273 0.985915
114 TXE 0.6 0.907895
115 OMR 0.6 0.851852
116 4UU 0.597938 0.894737
117 A A 0.597826 0.944444
118 A4D 0.597222 0.819444
119 5CD 0.597222 0.805556
120 AP0 0.594059 0.896104
121 4TC 0.594059 0.896104
122 A3P 0.592593 0.971429
123 139 0.592233 0.873418
124 T5A 0.592233 0.841463
125 7D5 0.592105 0.878378
126 ATP A A A 0.589474 0.930556
127 LAQ 0.585859 0.839506
128 MYR AMP 0.585106 0.817073
129 YLP 0.58 0.819277
130 UPA 0.578431 0.907895
131 7DD 0.578313 0.985714
132 ADJ 0.576923 0.851852
133 3AM 0.576923 0.929577
134 COD 0.575472 0.811765
135 NAD 0.575472 0.931507
136 3AT 0.574713 0.971831
137 JB6 0.574468 0.883117
138 4UW 0.574257 0.860759
139 EP4 0.573333 0.753247
140 A2P 0.573171 0.957143
141 CNA 0.571429 0.932432
142 TYM 0.568627 0.906667
143 PPS 0.568182 0.873418
144 TYR AMP 0.56701 0.881579
145 DTA 0.565789 0.786667
146 M2T 0.565789 0.734177
147 AR6 AR6 0.565657 0.917808
148 A3D 0.564815 0.918919
149 3DH 0.564103 0.773333
150 G5A 0.563218 0.77907
151 YLB 0.563107 0.819277
152 YLC 0.563107 0.839506
153 AMP DBH 0.561224 0.893333
154 MTA 0.558442 0.773333
155 DTP 0.556818 0.905405
156 AHZ 0.554455 0.817073
157 NA7 0.553191 0.958904
158 IOT 0.552381 0.831325
159 7MD 0.55 0.8625
160 ZAS 0.55 0.766234
161 IMO 0.548781 0.929577
162 YLA 0.54717 0.819277
163 NAE 0.544643 0.894737
164 TAD 0.544554 0.884615
165 A5A 0.544444 0.807229
166 2AM 0.544304 0.943662
167 TSB 0.543478 0.819277
168 6RE 0.54321 0.759494
169 AYB 0.542056 0.809524
170 NAQ 0.539823 0.871795
171 V3L 0.539326 0.971831
172 ARG AMP 0.539216 0.829268
173 AF3 ADP 3PG 0.538462 0.8375
174 SSA 0.538462 0.8
175 LA8 ALF 3PG 0.538462 0.8375
176 ALF ADP 3PG 0.538462 0.8375
177 ZID 0.535088 0.918919
178 LPA AMP 0.533981 0.817073
179 54H 0.532609 0.788235
180 52H 0.532609 0.77907
181 VMS 0.532609 0.788235
182 BTX 0.53211 0.841463
183 J7C 0.53012 0.769231
184 A3N 0.53012 0.786667
185 5X8 0.528736 0.763158
186 BT5 0.527273 0.831325
187 5CA 0.526882 0.8
188 53H 0.526882 0.77907
189 ARU 0.526316 0.860759
190 EAD 0.525862 0.873418
191 RGT 0.525253 0.958904
192 OVE 0.52439 0.905405
193 S4M 0.52381 0.666667
194 7DT 0.522727 0.985714
195 GDP 0.522222 0.92
196 DDS 0.522222 0.878378
197 AVV 0.521277 0.896104
198 NDE 0.521008 0.932432
199 7MC 0.518868 0.841463
200 DSH 0.518072 0.725
201 MAO 0.517647 0.759036
202 LSS 0.515789 0.761364
203 DSZ 0.515789 0.8
204 NSS 0.515789 0.8
205 P5A 0.515464 0.744444
206 DZD 0.513514 0.884615
207 NVA LMS 0.510417 0.761364
208 12D 0.509615 0.785714
209 NAD IBO 0.509091 0.87013
210 M24 0.508772 0.85
211 YLY 0.508772 0.809524
212 P1H 0.508333 0.851852
213 5AD 0.506849 0.746479
214 GJV 0.505882 0.75
215 LEU LMS 0.505155 0.761364
216 G A A A 0.504505 0.871795
217 4TA 0.504505 0.807229
218 NAJ PZO 0.504425 0.848101
219 KAA 0.5 0.752809
220 NDC 0.5 0.871795
221 7D7 0.5 0.743243
222 71V 0.5 0.907895
223 A3G 0.5 0.8
224 128 0.5 0.776471
225 GSU 0.5 0.77907
226 N0B 0.495726 0.819277
227 NJP 0.495495 0.945946
228 ODP 0.495495 0.909091
229 2SA 0.494624 0.932432
230 6C6 0.494505 0.881579
231 SFG 0.494382 0.75
232 0WD 0.491071 0.921053
233 YSA 0.490196 0.77907
234 PO4 PO4 A A A A PO4 0.489796 0.902778
235 6IA 0.48913 0.8375
236 SAM 0.48913 0.690476
237 A7D 0.488636 0.776316
238 6FA 0.488 0.841463
239 FB0 0.487805 0.804598
240 NAJ PYZ 0.487179 0.85
241 IDP 0.483516 0.918919
242 A5D 0.483516 0.786667
243 SA8 0.483516 0.707317
244 MHZ 0.483146 0.697674
245 PGS 0.483146 0.883117
246 D5M 0.482353 0.878378
247 DA 0.482353 0.878378
248 NEC 0.482353 0.746667
249 NIA 0.481928 0.822785
250 Y3J 0.480519 0.726027
251 FAD 0.480315 0.851852
252 FAS 0.480315 0.851852
253 FDA 0.48 0.833333
254 N6P 0.479592 0.915493
255 GGZ 0.479167 0.825
256 SAH 0.478261 0.74359
257 SAI 0.478261 0.734177
258 NPW 0.477477 0.886076
259 NDP 0.477477 0.921053
260 AAM 0.476744 0.971429
261 AMZ 0.47561 0.916667
262 C2R 0.47561 0.90411
263 A A A 0.474747 0.905405
264 GTP 0.473684 0.92
265 U A G G 0.473684 0.883117
266 SMM 0.473684 0.686047
267 TXP 0.473214 0.921053
268 NZQ 0.473214 0.909091
269 A3S 0.47191 0.810811
270 AMP NAD 0.470588 0.881579
271 SFD 0.46875 0.734043
272 AIR 0.468354 0.901408
273 AAT 0.468085 0.707317
274 EEM 0.468085 0.690476
275 Z5A 0.466667 0.77907
276 7C5 0.466667 0.818182
277 J7V 0.466667 0.833333
278 62F 0.465649 0.8625
279 FAY 0.462121 0.8625
280 ETB 0.461538 0.833333
281 DCA 0.461538 0.823529
282 A3T 0.461538 0.821918
283 A6D 0.46 0.722892
284 A U 0.459459 0.87013
285 6K6 0.459184 0.930556
286 GEK 0.459184 0.7375
287 RFL 0.458647 0.821429
288 S7M 0.458333 0.690476
289 NAP 0.458333 0.945205
290 4YB 0.457944 0.761364
291 WSA 0.454545 0.788235
292 TAP 0.454545 0.907895
293 FNK 0.454545 0.804598
294 COA 0.453782 0.823529
295 0T1 0.453782 0.823529
296 101 0.453488 0.878378
297 XNP 0.452174 0.873418
298 NA0 0.45082 0.932432
299 7RP 0.448276 0.928571
300 GP3 0.446809 0.921053
301 TM1 0.446602 0.77381
302 APU 0.446429 0.894737
303 PUA 0.445378 0.884615
304 V1N 0.443396 0.917808
305 7RA 0.443182 0.957747
306 30N 0.442623 0.752688
307 CAO 0.442623 0.795455
308 AMX 0.442623 0.833333
309 COS 0.442623 0.804598
310 ACK 0.44186 0.861111
311 QQY 0.44186 0.815789
312 649 0.441441 0.744444
313 0UM 0.44 0.698795
314 NHD 0.439655 0.905405
315 CMX 0.439024 0.823529
316 SCO 0.439024 0.823529
317 GCP 0.438776 0.896104
318 8BR 0.438202 0.906667
319 GNH 0.4375 0.907895
320 3AD 0.4375 0.805556
321 62X 0.435644 0.666667
322 ACO 0.435484 0.795455
323 FCX 0.435484 0.795455
324 FAM 0.435484 0.804598
325 GNP 0.434343 0.896104
326 NMX 0.433071 0.76087
327 MGP 0.43299 0.884615
328 PLP AAD 0.432203 0.741573
329 26A 0.432099 0.763158
330 HAX 0.432 0.804598
331 K15 0.431373 0.682353
332 DG1 0.430894 0.921053
333 1DG 0.430894 0.921053
334 QQX 0.430233 0.805195
335 2VA 0.430108 0.8
336 S8M 0.43 0.759494
337 2MC 0.429688 0.769231
338 3KK 0.428571 0.804598
339 6G0 0.428571 0.884615
340 FYN 0.428571 0.823529
341 P5F 0.428571 0.823529
342 NAD BBN 0.428571 0.841463
343 U G A 0.427481 0.839506
344 AS 0.426966 0.833333
345 FAI 0.426966 0.916667
346 RMB 0.426966 0.873239
347 1RB 0.425287 0.885714
348 MCD 0.425197 0.804598
349 OXK 0.425197 0.804598
350 COK 0.425197 0.804598
351 CA6 0.425197 0.729167
352 SOP 0.425197 0.804598
353 G1R 0.424242 0.907895
354 CC5 0.423077 0.816901
355 SXZ 0.423077 0.710843
356 F2N 0.422535 0.813953
357 NAD CJ3 0.422222 0.811765
358 ANZ 0.422018 0.8
359 CMC 0.421875 0.804598
360 CO6 0.421875 0.804598
361 1VU 0.421875 0.795455
362 ZDA 0.421053 0.864865
363 GDD 0.420561 0.884615
364 GKE 0.420561 0.884615
365 GDC 0.420561 0.884615
366 NFD 0.420168 0.883117
367 GSP 0.42 0.873418
368 D3Y 0.42 0.789474
369 MC4 0.419847 0.76087
370 3L1 0.419753 0.773333
371 3D1 0.419753 0.773333
372 FA9 0.41958 0.864198
373 5GP 0.419355 0.906667
374 G 0.419355 0.906667
375 KB1 0.419048 0.698795
376 SCD 0.418605 0.823529
377 CAJ 0.418605 0.804598
378 2BA 0.417582 0.915493
379 CMP 0.417582 0.901408
380 SO8 0.416667 0.789474
381 N01 0.416667 0.905405
382 VRT 0.416667 0.769231
383 3HC 0.415385 0.813953
384 A1S 0.415385 0.804598
385 BCO 0.415385 0.804598
386 IVC 0.415385 0.813953
387 MLC 0.415385 0.804598
388 1HE 0.415385 0.786517
389 NMN AMP PO4 0.415254 0.87013
390 2FA 0.414634 0.813333
391 MGO 0.414141 0.860759
392 3NZ 0.413462 0.782051
393 MCA 0.412214 0.795455
394 CAA 0.412214 0.813953
395 YE1 0.412214 0.813953
396 COO 0.412214 0.804598
397 GAV 0.411765 0.884615
398 P2P 0.411111 0.902778
399 JLN 0.411111 0.890411
400 ZZB 0.410256 0.77381
401 CNV FAD 0.410072 0.793103
402 SCA 0.409091 0.804598
403 RP1 0.409091 0.842105
404 103 0.409091 0.837838
405 2CP 0.409091 0.795455
406 SP1 0.409091 0.842105
407 PAX 0.408 0.829268
408 FAD NBT 0.407143 0.75
409 NVA 2AD 0.40625 0.74359
410 COW 0.406015 0.795455
411 BYC 0.406015 0.804598
412 2KQ 0.406015 0.786517
413 COF 0.406015 0.786517
414 3CP 0.406015 0.804598
415 IRC 0.406015 0.813953
416 1GZ 0.406015 0.795455
417 HGG 0.406015 0.804598
418 CA8 0.406015 0.729167
419 G2P 0.405941 0.884615
420 SLU 0.404959 0.770115
421 U A C C 0.404959 0.858974
422 RBZ 0.404494 0.849315
423 1CZ 0.404412 0.795455
424 BCA 0.402985 0.795455
425 FAQ 0.402985 0.804598
426 4CA 0.402985 0.795455
427 MTP 0.402439 0.730769
428 8OD 0.402062 0.945205
429 CO7 0.401515 0.804598
430 DAL FAD PER 0.401408 0.809524
431 G2R 0.4 0.884615
432 HXC 0.4 0.786517
433 ENQ 0.4 0.916667
434 GMV 0.4 0.896104
435 GRA 0.4 0.804598
Ligand no: 2; Ligand: ATP; Similar ligands found: 404
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 AQP 0.985507 1
3 5FA 0.985507 1
4 B4P 0.927536 0.971831
5 AP5 0.927536 0.971831
6 BA3 0.913043 0.971831
7 ADP 0.9 1
8 A2D 0.884058 0.971831
9 SAP 0.84 0.945946
10 AGS 0.84 0.945946
11 AN2 0.810811 0.985915
12 25L 0.809524 0.985915
13 APR 0.802632 0.971831
14 AR6 0.802632 0.971831
15 M33 0.8 0.958333
16 TAT 0.794872 0.958904
17 ACQ 0.794872 0.972222
18 AD9 0.792208 0.972222
19 ACP 0.789474 0.972222
20 A 0.788732 0.971429
21 AMP 0.788732 0.971429
22 ANP 0.772152 0.972222
23 ADX 0.753247 0.873418
24 CA0 0.753247 0.945205
25 A22 0.746988 0.985915
26 50T 0.74359 0.958333
27 APC 0.734177 0.958904
28 PRX 0.734177 0.893333
29 ABM 0.733333 0.917808
30 ATF 0.731707 0.958904
31 ITT 0.730769 0.943662
32 7D4 0.730769 0.905405
33 ADQ 0.729412 0.945205
34 AMP MG 0.72 0.891892
35 AP2 0.714286 0.958904
36 A12 0.714286 0.958904
37 A1R 0.709302 0.907895
38 SRA 0.706667 0.918919
39 5AL 0.698795 0.931507
40 OAD 0.693182 0.945205
41 ADP MG 0.6875 0.905405
42 AU1 0.6875 0.972222
43 SRP 0.682353 0.906667
44 G5P 0.680851 0.921053
45 BEF ADP 0.679012 0.881579
46 ADP BEF 0.679012 0.881579
47 25A 0.678161 0.971831
48 3OD 0.677778 0.945205
49 4AD 0.670455 0.92
50 G3A 0.670213 0.921053
51 00A 0.662921 0.883117
52 ADV 0.662651 0.932432
53 ADP PO3 0.662651 0.943662
54 RBY 0.662651 0.932432
55 BIS 0.659341 0.933333
56 5SV 0.659091 0.848101
57 8QN 0.659091 0.931507
58 OOB 0.659091 0.931507
59 GTA 0.65625 0.886076
60 ATP MG 0.654762 0.905405
61 UP5 0.653061 0.92
62 AMO 0.651685 0.932432
63 PAJ 0.651685 0.884615
64 2A5 0.650602 0.918919
65 MAP 0.647727 0.945946
66 3AT 0.647059 0.971831
67 AHX 0.644444 0.896104
68 DLL 0.644444 0.931507
69 PAP 0.642857 0.985714
70 ATR 0.642857 0.971429
71 PTJ 0.641304 0.896104
72 7D3 0.6375 0.905405
73 3UK 0.637363 0.918919
74 SON 0.634146 0.932432
75 A4P 0.633663 0.843373
76 ALF ADP 0.632184 0.87013
77 ADP ALF 0.632184 0.87013
78 LAD 0.630435 0.860759
79 WAQ 0.630435 0.883117
80 PR8 0.630435 0.85
81 AFH 0.628866 0.884615
82 DTP 0.627907 0.905405
83 GAP 0.627907 0.893333
84 ANP MG 0.625 0.894737
85 VO4 ADP 0.625 0.931507
86 ADP VO4 0.625 0.931507
87 1ZZ 0.623656 0.839506
88 TXA 0.623656 0.932432
89 FYA 0.623656 0.905405
90 ME8 0.623656 0.839506
91 NB8 0.623656 0.896104
92 T5A 0.621359 0.841463
93 RAB 0.619718 0.84507
94 ADN 0.619718 0.84507
95 XYA 0.619718 0.84507
96 9SN 0.610526 0.871795
97 48N 0.61 0.896104
98 AP0 0.607843 0.896104
99 FA5 0.604167 0.906667
100 YAP 0.604167 0.894737
101 TXD 0.60396 0.907895
102 6V0 0.60396 0.896104
103 NXX 0.60396 0.932432
104 NAI 0.60396 0.907895
105 DND 0.60396 0.932432
106 NAX 0.60396 0.873418
107 ADP BMA 0.602151 0.918919
108 A2R 0.6 0.985915
109 OMR 0.598039 0.851852
110 TXE 0.598039 0.907895
111 XAH 0.597938 0.839506
112 DAL AMP 0.593407 0.905405
113 7DT 0.593023 0.985714
114 AOC 0.592593 0.821918
115 4UV 0.591837 0.894737
116 DDS 0.590909 0.878378
117 139 0.590476 0.873418
118 CNA 0.584906 0.932432
119 6AD 0.58427 0.909091
120 5AS 0.583333 0.77907
121 5N5 0.581081 0.819444
122 4UU 0.58 0.894737
123 4TC 0.576923 0.896104
124 ADJ 0.575472 0.851852
125 5CD 0.573333 0.805556
126 A4D 0.573333 0.819444
127 RGT 0.571429 0.958904
128 A3P 0.571429 0.971429
129 7D5 0.56962 0.878378
130 LAQ 0.568627 0.839506
131 YLP 0.563107 0.819277
132 A A 0.5625 0.944444
133 UPA 0.561905 0.907895
134 AV2 0.56044 0.917808
135 COD 0.559633 0.811765
136 4UW 0.557692 0.860759
137 JB6 0.556701 0.883117
138 3AM 0.555556 0.929577
139 ATP A A A 0.555556 0.930556
140 A2P 0.552941 0.957143
141 TYM 0.552381 0.906667
142 NA7 0.552083 0.958904
143 EP4 0.551282 0.753247
144 MYR AMP 0.55102 0.817073
145 PPS 0.549451 0.873418
146 YLB 0.54717 0.819277
147 YLC 0.54717 0.839506
148 NAD 0.545455 0.931507
149 DAT 0.545455 0.905405
150 G5A 0.544444 0.77907
151 M2T 0.544304 0.734177
152 DTA 0.544304 0.786667
153 3DH 0.54321 0.773333
154 128 0.542857 0.776471
155 AHZ 0.538462 0.817073
156 SSA 0.537634 0.8
157 GTP 0.537634 0.92
158 MTA 0.5375 0.773333
159 IOT 0.537037 0.831325
160 A3D 0.535714 0.918919
161 TYR AMP 0.534653 0.881579
162 AR6 AR6 0.533981 0.917808
163 7MD 0.533981 0.8625
164 YLA 0.53211 0.819277
165 AMP DBH 0.529412 0.893333
166 IMO 0.529412 0.929577
167 TAD 0.528846 0.884615
168 AYB 0.527273 0.809524
169 A5A 0.526882 0.807229
170 TSB 0.526316 0.819277
171 EAD 0.525424 0.873418
172 2AM 0.52439 0.943662
173 6RE 0.52381 0.759494
174 7DD 0.522727 0.985714
175 V3L 0.521739 0.971831
176 AVV 0.520833 0.896104
177 BTX 0.517857 0.841463
178 NAE 0.517241 0.894737
179 54H 0.515789 0.788235
180 VMS 0.515789 0.788235
181 52H 0.515789 0.77907
182 NSS 0.515464 0.8
183 BT5 0.513274 0.831325
184 NAQ 0.512821 0.871795
185 ZAS 0.511905 0.766234
186 A3N 0.511628 0.786667
187 J7C 0.511628 0.769231
188 5X8 0.511111 0.763158
189 53H 0.510417 0.77907
190 5CA 0.510417 0.8
191 ARU 0.510204 0.860759
192 ARG AMP 0.509434 0.829268
193 AF3 ADP 3PG 0.509259 0.8375
194 LA8 ALF 3PG 0.509259 0.8375
195 ALF ADP 3PG 0.509259 0.8375
196 ZID 0.508475 0.918919
197 P1H 0.508197 0.851852
198 OVE 0.505882 0.905405
199 S4M 0.505747 0.666667
200 LPA AMP 0.504673 0.817073
201 7MC 0.504587 0.841463
202 DZD 0.5 0.884615
203 LSS 0.5 0.761364
204 DSZ 0.5 0.8
205 P5A 0.5 0.744444
206 DSH 0.5 0.725
207 FB0 0.5 0.804598
208 MAO 0.5 0.759036
209 NDE 0.495935 0.932432
210 N0B 0.495798 0.819277
211 M24 0.495726 0.85
212 YLY 0.495726 0.809524
213 NJP 0.495575 0.945946
214 NVA LMS 0.494949 0.761364
215 MGP 0.494737 0.884615
216 6C6 0.494624 0.881579
217 NAJ PZO 0.491379 0.848101
218 0WD 0.491228 0.921053
219 LEU LMS 0.49 0.761364
220 6G0 0.489583 0.884615
221 GJV 0.488636 0.75
222 6FA 0.488189 0.841463
223 5AD 0.486842 0.746479
224 GSU 0.485149 0.77907
225 KAA 0.485149 0.752809
226 71V 0.483146 0.907895
227 NEC 0.482759 0.746667
228 A3G 0.482759 0.8
229 NAD IBO 0.482456 0.87013
230 ODP 0.482456 0.909091
231 FAS 0.48062 0.851852
232 FAD 0.48062 0.851852
233 7D7 0.480519 0.743243
234 FDA 0.480315 0.833333
235 N6P 0.48 0.915493
236 2SA 0.479167 0.932432
237 GP3 0.478723 0.921053
238 4TA 0.478261 0.807229
239 G A A A 0.478261 0.871795
240 SFG 0.478261 0.75
241 NPW 0.477876 0.886076
242 NDP 0.477876 0.921053
243 NDC 0.47619 0.871795
244 YSA 0.47619 0.77907
245 MGO 0.474227 0.860759
246 6IA 0.473684 0.8375
247 TXP 0.473684 0.921053
248 GDP 0.473684 0.92
249 NZQ 0.473684 0.909091
250 A7D 0.472527 0.776316
251 SFD 0.469231 0.734043
252 ZDA 0.468085 0.864865
253 SA8 0.468085 0.707317
254 A5D 0.468085 0.786667
255 12D 0.46789 0.785714
256 PGS 0.467391 0.883117
257 MHZ 0.467391 0.697674
258 62F 0.466165 0.8625
259 DA 0.465909 0.878378
260 D5M 0.465909 0.878378
261 GGZ 0.464646 0.825
262 SAH 0.463158 0.74359
263 SAI 0.463158 0.734177
264 NAJ PYZ 0.46281 0.85
265 FAY 0.462687 0.8625
266 Y3J 0.4625 0.726027
267 PO4 PO4 A A A A PO4 0.460784 0.902778
268 AAM 0.460674 0.971429
269 RFL 0.459259 0.821429
270 SMM 0.459184 0.686047
271 AMZ 0.458824 0.916667
272 C2R 0.458824 0.90411
273 SAM 0.458333 0.690476
274 A3S 0.456522 0.810811
275 FNK 0.455224 0.804598
276 7C5 0.453704 0.818182
277 AAT 0.453608 0.707317
278 EEM 0.453608 0.690476
279 XNP 0.452991 0.873418
280 AIR 0.451219 0.901408
281 62X 0.45098 0.666667
282 GSP 0.45 0.873418
283 ETB 0.45 0.833333
284 DCA 0.45 0.823529
285 U A G G 0.449153 0.883117
286 NIA 0.448276 0.822785
287 AMP NAD 0.447154 0.881579
288 A3T 0.446809 0.821918
289 K15 0.446602 0.682353
290 A A A 0.446602 0.905405
291 PUA 0.446281 0.884615
292 6K6 0.445545 0.930556
293 GEK 0.445545 0.7375
294 4YB 0.445455 0.761364
295 S7M 0.444444 0.690476
296 DG1 0.443548 0.921053
297 1DG 0.443548 0.921053
298 Z5A 0.443548 0.77907
299 COA 0.442623 0.823529
300 0T1 0.442623 0.823529
301 WSA 0.442478 0.788235
302 8BR 0.43956 0.906667
303 101 0.438202 0.878378
304 IDP 0.4375 0.918919
305 NAP 0.435484 0.945205
306 APU 0.434783 0.894737
307 A U 0.434783 0.87013
308 7RP 0.433333 0.928571
309 A6D 0.432692 0.722892
310 CAO 0.432 0.795455
311 AMX 0.432 0.833333
312 COS 0.432 0.804598
313 TAP 0.432 0.907895
314 J7V 0.432 0.833333
315 30N 0.432 0.752688
316 V1N 0.431193 0.917808
317 649 0.429825 0.744444
318 P5F 0.429577 0.823529
319 NA0 0.428571 0.932432
320 CMX 0.428571 0.823529
321 7RA 0.428571 0.957747
322 SCO 0.428571 0.823529
323 0UM 0.427184 0.698795
324 GAV 0.427184 0.884615
325 ACK 0.426966 0.861111
326 1RB 0.426966 0.885714
327 QQY 0.426966 0.815789
328 GCP 0.425743 0.896104
329 G1R 0.425743 0.907895
330 FAM 0.425197 0.804598
331 FCX 0.425197 0.795455
332 ACO 0.425197 0.795455
333 GNH 0.424242 0.907895
334 F2N 0.423611 0.813953
335 GDC 0.422018 0.884615
336 GDD 0.422018 0.884615
337 GKE 0.422018 0.884615
338 HAX 0.421875 0.804598
339 3AD 0.421687 0.805556
340 GNP 0.421569 0.896104
341 FA9 0.42069 0.864198
342 KB1 0.420561 0.698795
343 TM1 0.420561 0.77381
344 H6Y 0.42 0.945205
345 2MC 0.419847 0.769231
346 3KK 0.418605 0.804598
347 FYN 0.418605 0.823529
348 S8M 0.417476 0.759494
349 2VA 0.416667 0.8
350 NHD 0.416667 0.905405
351 26A 0.416667 0.763158
352 QQX 0.41573 0.805195
353 SOP 0.415385 0.804598
354 OXK 0.415385 0.804598
355 COK 0.415385 0.804598
356 MCD 0.415385 0.804598
357 CA6 0.415385 0.729167
358 YE1 0.413534 0.813953
359 FAI 0.413043 0.916667
360 AS 0.413043 0.833333
361 RMB 0.413043 0.873239
362 1VU 0.412214 0.795455
363 CO6 0.412214 0.804598
364 CMC 0.412214 0.804598
365 NMX 0.412214 0.76087
366 SXZ 0.411215 0.710843
367 ANZ 0.410714 0.8
368 SCA 0.410448 0.804598
369 PLP AAD 0.409836 0.741573
370 SCD 0.409091 0.823529
371 CAJ 0.409091 0.804598
372 NAD BBN 0.408759 0.841463
373 NVA 2AD 0.408163 0.74359
374 D3Y 0.407767 0.789474
375 CC5 0.407407 0.816901
376 U G A 0.407407 0.839506
377 KH3 0.40708 0.674419
378 SLU 0.406504 0.770115
379 G 0.40625 0.906667
380 5GP 0.40625 0.906667
381 BCO 0.406015 0.804598
382 IVC 0.406015 0.813953
383 A1S 0.406015 0.804598
384 MLC 0.406015 0.804598
385 3HC 0.406015 0.813953
386 1HE 0.406015 0.786517
387 GTG 0.405405 0.886076
388 NMN AMP PO4 0.404959 0.87013
389 3D1 0.404762 0.773333
390 3L1 0.404762 0.773333
391 CMP 0.404255 0.901408
392 2BA 0.404255 0.915493
393 SO8 0.40404 0.789474
394 VRT 0.40404 0.769231
395 MCA 0.402985 0.795455
396 CAA 0.402985 0.813953
397 COO 0.402985 0.804598
398 NAD CJ3 0.402878 0.811765
399 G2R 0.401869 0.884615
400 3NZ 0.401869 0.782051
401 ZZB 0.4 0.77381
402 MC4 0.4 0.76087
403 2FA 0.4 0.813333
404 2CP 0.4 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WKL; Ligand: ATP; Similar sites found: 117
This union binding pocket(no: 1) in the query (biounit: 1wkl.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PNO U5P 0.000002073 0.57225 None
2 3F81 STT 0.004021 0.48769 None
3 1SS4 GSH 0.009724 0.48559 None
4 2GJ3 FAD 0.0000004792 0.46329 None
5 1GXU 2HP 0.0002773 0.45568 None
6 1VQ2 DDN 0.0000009211 0.44526 None
7 3KPE TM3 0.02215 0.42919 None
8 2QLX RM4 0.03485 0.42429 None
9 4K30 NLG 0.01701 0.41675 None
10 3DUR KDO 0.03922 0.41226 None
11 2PN6 GLN 0.00007427 0.40904 None
12 1YRX FMN 0.01893 0.404 None
13 4IEN GDP 0.003046 0.40084 None
14 5T63 ALA ALA ALA ALA 0.00008439 0.47429 1.45985
15 2YP9 SIA CMO 0.00123 0.45008 1.45985
16 1XMV ADP 0.00001272 0.41066 1.45985
17 3NKT 1HN 0.00231 0.41017 1.45985
18 3TI8 LNV 0.00001066 0.44271 2.18978
19 1I0Z OXM 0.03577 0.4351 2.18978
20 3I0O SMI 0.0303 0.41772 2.18978
21 2Q6K ADN 0.000128 0.40431 2.18978
22 3MMR ABH 0.00004486 0.40194 2.18978
23 1CR1 TTP 0.000001145 0.44905 2.91971
24 2Q37 3AL 0.02449 0.42221 2.91971
25 4FUA PGH 0.002479 0.40915 2.91971
26 1G6O ADP 0.0000008856 0.43905 3.64964
27 4TMK T5A 0.00003043 0.43816 3.64964
28 3K9W ADE 0.00002494 0.43334 3.64964
29 3K9W 4PS 0.00002494 0.43334 3.64964
30 2X61 NGA GAL SIA 0.00001463 0.41455 3.64964
31 2P2V CSF 0.00001102 0.411 3.64964
32 2BGM NAJ 0.00002265 0.41038 3.64964
33 1I2B NAD 0.001313 0.40071 3.64964
34 1I2B USQ 0.001313 0.40071 3.64964
35 1I2B UPG 0.001313 0.40071 3.64964
36 1RSD PSB 0.0001053 0.44207 4.13223
37 1FNZ A2G 0.0005246 0.4457 4.37956
38 4DA6 GA2 0.0000006759 0.44161 4.37956
39 3QV9 QV7 0.01636 0.43068 4.37956
40 1A8S PPI 0.0212 0.41063 4.37956
41 2R5T ANP 0.009238 0.40367 4.37956
42 1QCA FUA 0.0001248 0.4 4.37956
43 5DS8 GLY 5CT GLY ALA 0.002272 0.4929 5.10949
44 1DXY NAD 0.0000003518 0.47644 5.10949
45 1SAY PYR 0.000002853 0.46764 5.10949
46 1ZFJ IMP 0.000009832 0.4439 5.10949
47 1SAZ ACP 0.000005321 0.4388 5.10949
48 2R7K ACP 0.00007161 0.42211 5.10949
49 2R7K AMZ 0.00007161 0.42211 5.10949
50 1BDB NAD 0.00003185 0.41753 5.10949
51 1T26 GBD 0.0001085 0.41709 5.10949
52 1T26 NAI 0.0001085 0.41709 5.10949
53 1ME8 RVP 0.00013 0.40765 5.10949
54 5D6C 57S 0.01222 0.46482 5.83942
55 1JQN DCO 0.00001202 0.46153 5.83942
56 1O9U ADZ 0.02275 0.44608 5.83942
57 1RZM E4P 0.03641 0.4233 5.83942
58 1QO0 BMD 0.04754 0.41252 5.83942
59 3K37 BCZ 0.0001049 0.40985 5.83942
60 1ZK4 NAP 0.0002743 0.40001 5.83942
61 1ZK4 AC0 0.0002743 0.40001 5.83942
62 3RO7 TDR 0.000000459 0.47588 6.56934
63 3D2M COA 0.0000006305 0.47465 6.56934
64 2P8B NSK 0.000001694 0.46797 6.56934
65 1SJW NGV 0.00001276 0.44702 6.56934
66 2WLT ASP 0.0002127 0.43751 6.56934
67 1YBQ BDH 0.0002471 0.41744 6.56934
68 2RDT 2RD 0.00003138 0.41443 6.56934
69 2RDT FMN 0.00001228 0.41419 6.56934
70 4N02 FNR 0.0000137 0.41105 6.56934
71 1ONX ASP 0.002438 0.4094 6.56934
72 3KJQ B94 0.02123 0.40877 6.56934
73 1Z44 NPO 0.003207 0.51251 7.29927
74 5A2J ALA PRO ASP THR ARG PRO 0.01813 0.44817 7.29927
75 4LHM AZZ 0.02474 0.42199 7.29927
76 1WVC CTP 0.0000431 0.42174 7.29927
77 3QVL 5HY 0.0000009149 0.42115 7.29927
78 3FPZ AHZ 0.00004375 0.41881 7.29927
79 2PP3 LGT 0.0006759 0.40024 7.29927
80 3PHQ KDO 0.00007426 0.62721 8.0292
81 4G1V FAD 0.000001266 0.46508 8.0292
82 1V8K ANP 0.0001108 0.43968 8.0292
83 3LTW HLZ 0.02333 0.42806 8.0292
84 4M7J KDA KDO KDO 0.03761 0.42519 8.0292
85 2WL9 MBD 0.0003032 0.44651 8.75912
86 1O6B ADP 0.000008689 0.40703 8.75912
87 1V5F TPP 0.00219 0.40092 8.75912
88 1V5F FAD 0.00219 0.40092 8.75912
89 1G41 ADP 0.000003927 0.42497 9.48905
90 1J2Z SOG 0.00003649 0.41522 9.48905
91 1FWY UD1 0.001201 0.40552 9.48905
92 1UGX GAL MGC 0.0001233 0.44502 9.77444
93 1BGV GLU 0.00003871 0.43097 10.219
94 1KW6 BPY 0.00001778 0.41649 10.219
95 2E1A MSE 0.02283 0.415 10.6667
96 1QD0 RR6 0.01676 0.4132 10.9375
97 4A8T PAO 0.00000006619 0.47085 10.9489
98 3VGL ANP 0.00007955 0.42545 10.9489
99 3SHR CMP 0.03424 0.40326 10.9489
100 1A5Z OXM 0.00007543 0.57124 11.6788
101 1A5Z FBP 0.0001064 0.47987 11.6788
102 4LWM MHO 0.02279 0.45901 11.6788
103 2Z5Y HRM 0.0001849 0.43944 11.6788
104 1T0S BML 0.009478 0.45997 13.1387
105 2EB5 OXL 0.009306 0.44795 13.1387
106 1JQ5 NAD 0.00006964 0.43545 13.1387
107 1MZV AMP 0.02974 0.40598 13.8686
108 2IMP NAI 0.00001101 0.43295 16.0584
109 2BMK PDD 0.03233 0.42342 16.7883
110 2BLE 5GP 0.00001836 0.41432 16.7883
111 1W31 SHO 0.0000206 0.40398 16.7883
112 4Q3S X7A 0.001405 0.42037 17.5182
113 1TV5 N8E 0.004203 0.42313 21.1679
114 1TV5 ORO 0.006893 0.42006 21.1679
115 1YBH FAD 0.0002228 0.40594 24.0876
116 1EXB NDP 0.000002648 0.44248 26.2136
117 1CKM GTP 0.03992 0.40389 27.7372
Pocket No.: 2; Query (leader) PDB : 1WKL; Ligand: ADP; Similar sites found: 154
This union binding pocket(no: 2) in the query (biounit: 1wkl.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VQ2 DDN 0.0000001436 0.49465 None
2 4PNO U5P 0.00009331 0.4936 None
3 1GXU 2HP 0.00001526 0.49029 None
4 3S9K CIT 0.01547 0.46014 None
5 2GJ3 FAD 0.00003158 0.44321 None
6 1BTN I3P 0.03482 0.44285 None
7 3RF4 FUN 0.01054 0.42732 None
8 2PN6 GLN 0.0001194 0.42463 None
9 4F4S EFO 0.01409 0.42157 None
10 2QLX RM4 0.04223 0.41304 None
11 1JH7 UVC 0.00002231 0.4112 None
12 3DUR KDO 0.04672 0.40168 None
13 2YP9 SIA CMO 0.0002848 0.46618 1.45985
14 1XMV ADP 0.000009227 0.43819 1.45985
15 5T63 ALA ALA ALA ALA 0.0007015 0.43225 1.45985
16 1G8S MET 0.03151 0.41448 1.45985
17 3TI8 LNV 0.000003506 0.44387 2.18978
18 3MMR ABH 0.00002585 0.43001 2.18978
19 2QCX PF1 0.01566 0.4242 2.18978
20 1C1L GAL BGC 0.03981 0.41435 2.18978
21 1SQ5 PAU 0.0261 0.40931 2.18978
22 2Q6K ADN 0.0008633 0.40222 2.18978
23 3C2O NTM 0.0001578 0.43187 2.91971
24 2Q37 3AL 0.01144 0.43062 2.91971
25 3L0E G58 0.01324 0.42575 2.91971
26 3KFC 61X 0.02266 0.41719 2.91971
27 4KCT PYR 0.0161 0.41453 2.91971
28 2ET1 GLV 0.00002103 0.41347 2.91971
29 1CR1 TTP 0.000408 0.4089 2.91971
30 4FUA PGH 0.001651 0.40651 2.91971
31 4TMK T5A 0.000002428 0.49261 3.64964
32 3K9W 4PS 0.00002912 0.45435 3.64964
33 3K9W ADE 0.00002912 0.45435 3.64964
34 1G6O ADP 0.000003099 0.45353 3.64964
35 1I2B NAD 0.0005515 0.42828 3.64964
36 1I2B UPG 0.0005515 0.42828 3.64964
37 1I2B USQ 0.0005515 0.42828 3.64964
38 1PEA ACM 0.03352 0.42362 3.64964
39 2X61 NGA GAL SIA 0.00006808 0.42115 3.64964
40 1X1T NAD 0.000217 0.41767 3.64964
41 2P2V CSF 0.00008371 0.41304 3.64964
42 1RSD PSB 0.001462 0.4272 4.13223
43 1FNZ A2G 0.0002515 0.44781 4.37956
44 4DA6 GA2 0.00004534 0.42378 4.37956
45 1K97 CIR 0.0002635 0.42077 4.37956
46 1K97 ASP 0.0002635 0.42077 4.37956
47 4KCF AKM 0.00005694 0.41724 4.37956
48 2Y7G AAE 0.006357 0.41549 4.37956
49 1A8S PPI 0.01199 0.41391 4.37956
50 4OYA 1VE 0.001472 0.40766 4.37956
51 1SAY PYR 0.000002609 0.49523 5.10949
52 1ZFJ IMP 0.000002903 0.48334 5.10949
53 5DS8 GLY 5CT GLY ALA 0.006662 0.4603 5.10949
54 1DXY NAD 0.00003074 0.45181 5.10949
55 1SAZ ACP 0.0000257 0.44565 5.10949
56 2R7K AMZ 0.0001382 0.43523 5.10949
57 2R7K ACP 0.0001382 0.43523 5.10949
58 1BDB NAD 0.0001131 0.42527 5.10949
59 1T26 NAI 0.0003479 0.42334 5.10949
60 1T26 GBD 0.0003479 0.42334 5.10949
61 1DXY COI 0.0000002757 0.42121 5.10949
62 1ME8 RVP 0.001109 0.40241 5.10949
63 5D6C 57S 0.004756 0.47992 5.83942
64 4HPP GLU 0.00000008251 0.46355 5.83942
65 4AF0 IMP 0.000006835 0.43799 5.83942
66 1JQN DCO 0.00003506 0.43756 5.83942
67 2YYJ 4HP 0.0002011 0.424 5.83942
68 2YYJ FAD 0.0002011 0.424 5.83942
69 3AIQ HBO 0.000006363 0.42152 5.83942
70 3K37 BCZ 0.0002414 0.4192 5.83942
71 4QN6 LNV 0.0000118 0.41782 5.83942
72 1RZM E4P 0.03928 0.41464 5.83942
73 1QO0 BMD 0.03414 0.41277 5.83942
74 1RZM PEP 0.02832 0.40769 5.83942
75 2P8B NSK 0.0000002721 0.51818 6.56934
76 3RO7 TDR 0.0000004396 0.50584 6.56934
77 3D2M COA 0.00003982 0.45231 6.56934
78 1ONX ASP 0.0001015 0.44518 6.56934
79 4N02 FNR 0.00001537 0.43369 6.56934
80 4IVG ANP 0.0000203 0.42848 6.56934
81 1JA9 NDP 0.000118 0.42327 6.56934
82 2Q8H TF4 0.04551 0.42237 6.56934
83 2C5S AMP 0.01292 0.41877 6.56934
84 2WLT ASP 0.0006505 0.41317 6.56934
85 4HZX G39 0.0000364 0.41011 6.56934
86 2RDT 2RD 0.0004021 0.40761 6.56934
87 4TSK NDP 0.0003185 0.40391 6.56934
88 1Z44 NPO 0.003469 0.50234 7.29927
89 3QVL 5HY 0.0000002 0.48012 7.29927
90 2ZO9 MLI 0.001457 0.45258 7.29927
91 1XP8 AGS 0.000001396 0.45117 7.29927
92 1WVC CTP 0.0001169 0.43179 7.29927
93 3FPZ AHZ 0.0001377 0.4272 7.29927
94 3EJ0 11X 0.0000001958 0.42022 7.29927
95 2PP3 LGT 0.0000007955 0.41706 7.29927
96 1P4C FMN 0.0004678 0.40587 7.29927
97 4G1V FAD 0.00002335 0.45706 8.0292
98 3PHQ KDO 0.02646 0.45608 8.0292
99 3LTW HLZ 0.02924 0.41607 8.0292
100 1O6B ADP 0.000004123 0.43966 8.75912
101 4FR3 0V4 0.00009889 0.42608 8.75912
102 2WL9 MBD 0.0006704 0.42571 8.75912
103 1V5F FAD 0.005218 0.40508 8.75912
104 1V5F TPP 0.005218 0.40508 8.75912
105 1OFH ADP 0.0000009497 0.47001 9.48905
106 1G41 ADP 0.000002853 0.45444 9.48905
107 4DYO SD4 0.00963 0.42442 9.48905
108 1Q3Q ANP 0.00008256 0.419 9.48905
109 4KS1 2H8 0.0000352 0.41566 9.48905
110 1J2Z SOG 0.00001463 0.41259 9.48905
111 2FWP ICR 0.0000264 0.40538 9.48905
112 1UGX GAL MGC 0.0003345 0.42201 9.77444
113 3Q2I HP7 0.0000001772 0.49227 10.219
114 1KW6 BPY 0.000002952 0.46034 10.219
115 1BGV GLU 0.00003916 0.42054 10.219
116 2E1A MSE 0.02365 0.40712 10.6667
117 4A8T PAO 0.00000174 0.46634 10.9489
118 3VGL BGC 0.0001788 0.43033 10.9489
119 2NLI LAC 0.00002315 0.42705 10.9489
120 2NLI FMN 0.00002315 0.42705 10.9489
121 3SHR CMP 0.006894 0.42626 10.9489
122 1A5Z OXM 0.002993 0.47836 11.6788
123 2Z5Y HRM 0.00005203 0.44673 11.6788
124 1A5Z FBP 0.0009243 0.4357 11.6788
125 1PJ6 FOL 0.000005299 0.4261 11.6788
126 1Z34 2FD 0.00003313 0.4242 11.6788
127 1LTH NAD 0.00005851 0.41899 11.6788
128 3UXL CFI 0.0004543 0.41784 11.6788
129 2C9O ADP 0.0006523 0.4045 11.6788
130 1NVU GTP 0.00009302 0.41581 12.4088
131 1NVV GNP 0.0001697 0.40915 12.4088
132 1JQ5 NAD 0.00002276 0.47113 13.1387
133 1T0S BML 0.02825 0.42753 13.1387
134 2EB5 OXL 0.01928 0.42491 13.1387
135 4COQ SAN 0.02684 0.41789 13.1387
136 2RHW C0E 0.0001612 0.41494 13.1387
137 1GSA ADP 0.00005253 0.41599 13.8686
138 1MZV AMP 0.01721 0.40918 13.8686
139 3Q3C NAD 0.0002885 0.40145 13.8686
140 4CCO OGA 0.03783 0.40189 14.5985
141 4JWX 1N4 0.03727 0.40219 15.3285
142 2IMP NAI 0.0003182 0.41725 16.0584
143 4RJK PYR 0.005307 0.46544 16.7883
144 2BMK PDD 0.009792 0.44212 16.7883
145 2BLE 5GP 0.00006183 0.42405 16.7883
146 1W31 SHO 0.00000409 0.40619 16.7883
147 4Q3S X7A 0.002784 0.40659 17.5182
148 3SUC ATP 0.00004873 0.40484 18.2482
149 1TV5 N8E 0.004573 0.41372 21.1679
150 1TV5 ORO 0.008779 0.40816 21.1679
151 1TV5 A26 0.003877 0.40631 21.1679
152 1GR0 NAD 0.0002336 0.41822 21.8978
153 4GQB 0XU 0.00002839 0.42694 22.7273
154 1CKM GTP 0.03378 0.40021 27.7372
Pocket No.: 3; Query (leader) PDB : 1WKL; Ligand: ATP; Similar sites found: 194
This union binding pocket(no: 3) in the query (biounit: 1wkl.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 CIT 0.001399 0.52578 None
2 3ZZS TRP 0.0002574 0.45314 None
3 3S9K CIT 0.007348 0.45311 None
4 4LTN NAI 0.001205 0.4414 None
5 4LTN FMN 0.001163 0.43811 None
6 2C1Q BTN 0.0009579 0.437 None
7 3RF4 FUN 0.002487 0.42624 None
8 2JEN GLC GLC BGC XYS BGC XYS 0.009671 0.42098 None
9 1UO5 PIH 0.03251 0.41977 None
10 2H6B 3C4 0.01119 0.40888 None
11 1G7V PAI 0.005839 0.40775 None
12 2V5K OXM 0.0002376 0.40529 None
13 1ULE GLA GAL NAG 0.02481 0.40491 None
14 3CI3 3PO 0.003322 0.40481 None
15 3CI3 5AD 0.003322 0.40481 None
16 3TO7 COA 0.007545 0.40258 None
17 4IXW IXW 0.007476 0.4016 None
18 1G8S MET 0.005048 0.42482 1.45985
19 2WIC GNP 0.001537 0.40959 1.45985
20 1NNU NAD 0.03093 0.40394 1.45985
21 1NNU TCT 0.03093 0.40394 1.45985
22 1LDM NAD 0.0002209 0.48207 2.18978
23 3MAG 3MA 0.003252 0.46457 2.18978
24 1C1L GAL BGC 0.004396 0.43398 2.18978
25 3M0J OAF 0.001604 0.41889 2.18978
26 1D3V ABH 0.001475 0.41273 2.18978
27 3CKZ ZMR 0.008968 0.40272 2.18978
28 2PAR TMP 0.01003 0.40225 2.18978
29 2QCX PF1 0.01273 0.40169 2.18978
30 3LEO GSH 0.004394 0.40049 2.58065
31 1OTH PAO 0.0007921 0.43131 2.91971
32 4B7J G39 0.001762 0.42007 2.91971
33 1DRV A3D 0.006276 0.41394 2.91971
34 4KCT PYR 0.004887 0.40901 2.91971
35 2OWZ CIT 0.001391 0.40841 2.91971
36 1WL4 COA 0.01085 0.40141 2.91971
37 3C2O NTM 0.04459 0.40086 2.91971
38 3H86 AP5 0.0003311 0.46715 3.64964
39 2ZI8 SDT 0.0003462 0.43975 3.64964
40 1X1T NAD 0.003232 0.43963 3.64964
41 2X61 CH 0.001234 0.43291 3.64964
42 3CXO 3LR 0.0006473 0.43008 3.64964
43 2AC7 ADN 0.001813 0.4288 3.64964
44 4GLJ RHB 0.001515 0.42114 3.64964
45 1A27 NAP 0.001858 0.41522 3.64964
46 3PAK MAN 0.0007035 0.40521 3.64964
47 1SSQ CYS 0.01247 0.40126 3.64964
48 1FWE HAE 0.00007032 0.40918 3.77358
49 1OMZ UD2 0.00003467 0.49572 4.37956
50 4IZC 1GZ 0.0001122 0.48241 4.37956
51 1MVN PCO 0.0003688 0.46797 4.37956
52 4OYA 1VE 0.001804 0.46203 4.37956
53 4CMF PXG 0.001092 0.44487 4.37956
54 4KCF FMN 0.000744 0.43874 4.37956
55 4KCF AKM 0.001659 0.43787 4.37956
56 4MOB COA 0.0008468 0.43784 4.37956
57 4I9A NCN 0.0009302 0.42448 4.37956
58 2PNZ UDP 0.000848 0.42113 4.37956
59 1K97 CIR 0.01246 0.42025 4.37956
60 1K97 ASP 0.01246 0.42025 4.37956
61 4IU0 ABH 0.0007046 0.41854 4.37956
62 3L02 CP 0.001846 0.41804 4.37956
63 3L02 SN0 0.001846 0.41804 4.37956
64 4MOB ADP 0.0003131 0.41755 4.37956
65 1YOE RIB 0.002357 0.41011 4.37956
66 4HGP KDO 0.004157 0.40889 4.37956
67 2VJJ RAM GLC GAL NAG NAG GLC 0.01049 0.40657 4.37956
68 3D2Y AH0 ALA FGA LYS 0.001137 0.40545 4.37956
69 4QCK ASD 0.0000544 0.46282 5.10949
70 4QN7 G39 0.000389 0.44658 5.10949
71 1JCM 137 0.0002373 0.44558 5.10949
72 3ZPG 5GP 0.006317 0.44107 5.10949
73 2BJK NAD 0.003783 0.4261 5.10949
74 2AEB ABH 0.001797 0.42039 5.10949
75 4HE2 AMP 0.002597 0.41136 5.10949
76 4DQ2 BTX 0.003498 0.40401 5.10949
77 1VDC FAD 0.01179 0.40341 5.10949
78 3F3E LEU 0.006972 0.40282 5.10949
79 3FSY SCA 0.007657 0.40078 5.10949
80 4CO3 ATP 0.004386 0.4144 5.35714
81 4AF0 IMP 0.0007992 0.44823 5.83942
82 4IAE 1DX 0.00144 0.43979 5.83942
83 4MWV BCZ 0.0007857 0.43786 5.83942
84 2XD9 XD9 0.01536 0.43328 5.83942
85 2QIA U20 0.003007 0.42997 5.83942
86 4QN6 LNV 0.001427 0.42829 5.83942
87 4E28 9MZ 0.005782 0.4222 5.83942
88 2QXX TTP 0.002284 0.41843 5.83942
89 2YYJ FAD 0.01451 0.41753 5.83942
90 2YYJ 4HP 0.01451 0.41753 5.83942
91 4QDC ASD 0.00176 0.41239 5.83942
92 2AMV BIN 0.00827 0.41096 5.83942
93 1F8F NAD 0.01217 0.40745 5.83942
94 1TDF NAP 0.02984 0.40053 5.83942
95 4AAW R84 0.01434 0.40014 5.83942
96 1YOA FMN 0.03932 0.41517 6.28931
97 4HZX G39 0.0001113 0.47179 6.56934
98 4NVP 7CH 0.0001329 0.46365 6.56934
99 2Q8H TF4 0.005665 0.44343 6.56934
100 4IVG ANP 0.001424 0.44042 6.56934
101 1O7N IND 0.0003828 0.42763 6.56934
102 1JA9 NDP 0.008732 0.42102 6.56934
103 3BY8 MLT 0.01079 0.41597 6.56934
104 4TSK NDP 0.009051 0.41392 6.56934
105 1JA9 PYQ 0.002051 0.41227 6.56934
106 2D0V PQQ 0.001353 0.40498 6.56934
107 1IUP ALQ 0.004537 0.40134 6.56934
108 3KMZ EQO 0.003467 0.40126 6.76692
109 1P4C FMN 0.0003425 0.47601 7.29927
110 2ZO9 MLI 0.00007446 0.47137 7.29927
111 2ZX7 ZX7 0.00006979 0.467 7.29927
112 2XDQ MGX 0.003411 0.45445 7.29927
113 2BNF UTP 0.0005657 0.44433 7.29927
114 1D09 PAL 0.006538 0.44117 7.29927
115 1KGQ NPI 0.006392 0.42913 7.29927
116 1DKU AP2 0.001048 0.42034 7.29927
117 3HU3 AGS 0.008448 0.41783 7.29927
118 1DLJ NAI 0.008631 0.41024 7.29927
119 1FS5 TLA 0.003136 0.40354 7.29927
120 1ML4 PAL 0.001933 0.40072 7.29927
121 4LBP 1WG 0.001086 0.42209 8
122 4QDF 30Q 0.0004044 0.43492 8.0292
123 3OIG NAD 0.003559 0.4313 8.0292
124 2GGH NLQ 0.001082 0.43031 8.0292
125 3OIG IMJ 0.001158 0.42668 8.0292
126 3P3N AKG 0.004829 0.42568 8.0292
127 1RP0 AHZ 0.008577 0.42134 8.0292
128 1G0N PHH 0.006459 0.40808 8.0292
129 1P9B IMO 0.002249 0.4047 8.0292
130 2BTO GTP 0.0008539 0.43771 8.33333
131 4FR3 0V4 0.0009642 0.46013 8.75912
132 4FR3 LYS ARG ARG LYS SEP VAL 0.0009642 0.46013 8.75912
133 2BNE U5P 0.0003479 0.44633 8.75912
134 3VHZ SOG 0.003296 0.43404 8.75912
135 2Q1S NAI 0.002063 0.42871 8.75912
136 4LCQ URQ 0.000972 0.4238 8.75912
137 4G87 UD1 0.003294 0.42334 8.75912
138 1NXJ TLA 0.000645 0.40657 8.75912
139 1VCO GLN 0.003658 0.40044 8.75912
140 1Q3Q ANP 0.0002257 0.47674 9.48905
141 4KQL 1SG 0.0007896 0.45859 9.48905
142 4KS1 2H8 0.0008955 0.4424 9.48905
143 1HV9 UD1 0.0009308 0.42878 9.48905
144 1HV9 COA 0.004395 0.41987 9.48905
145 4CML 52N 0.001787 0.41216 9.48905
146 2QS8 MET 0.0002031 0.4446 10.219
147 1EDO NAP 0.007821 0.42295 10.219
148 1FA2 DOM 0.001165 0.421 10.219
149 2V6O FAD 0.0222 0.40685 10.219
150 4F8L GAL 0.001607 0.49164 10.3448
151 3IU9 T07 0.00006362 0.49919 10.9489
152 2FH5 GTP 0.0003327 0.45864 10.9489
153 2NLI FMN 0.003861 0.42373 10.9489
154 2NLI LAC 0.003861 0.42373 10.9489
155 2W8Q SIN 0.0006077 0.41672 10.9489
156 1V1A ADP 0.002501 0.4092 10.9489
157 3CL7 HYN 0.002153 0.40535 10.9489
158 3TA2 AKG 0.000135 0.45428 11.0169
159 3TA2 ATP 0.006035 0.40123 11.0169
160 1LTH NAD 0.0004811 0.46041 11.6788
161 3UXL CFI 0.001866 0.45738 11.6788
162 4JP3 CIT 0.0005358 0.43883 11.6788
163 2A0W DIH 0.0007536 0.43412 11.6788
164 3MB5 SAM 0.004132 0.42259 11.6788
165 3MPI GRA 0.007133 0.41577 11.6788
166 4A3R CIT 0.003077 0.41368 11.6788
167 3HZS M0E 0.00233 0.42471 12.4088
168 1NVU GTP 0.0123 0.40727 12.4088
169 2RHW C0E 0.004274 0.42956 13.1387
170 4COQ SAN 0.01356 0.40572 13.1387
171 2PJL 047 0.004814 0.40481 13.1387
172 1GSA ADP 0.001612 0.43657 13.8686
173 1GSA GSH 0.002999 0.4206 13.8686
174 2YC5 6BC 0.003116 0.41348 13.8686
175 3Q3C NAD 0.01035 0.40872 13.8686
176 1F7K UMP 0.001995 0.41048 13.9706
177 3FSJ D7K 0.009811 0.41899 14.5985
178 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0007471 0.45075 15.3285
179 4OE4 NAD 0.0008024 0.42899 15.3285
180 3V91 UPG 0.0005739 0.45373 16.0584
181 4UBP HAE 0.0001865 0.43515 16.0584
182 2IMP LAC 0.001632 0.40223 16.0584
183 4RJK PYR 0.01447 0.41622 16.7883
184 4A8H PUW 0.000734 0.43037 17.5182
185 1QW9 KHP 0.0005371 0.42806 17.5182
186 1RY2 AMP 0.00243 0.40514 19.708
187 1TV5 A26 0.0002095 0.41076 21.1679
188 1GR0 NAD 0.001696 0.45219 21.8978
189 1OWB NAD 0.000215 0.44949 21.8978
190 4GQB 0XU 0.001681 0.43936 22.7273
191 1YBH P22 0.001883 0.41639 24.0876
192 9LDT NAD 0.004647 0.40227 24.0876
193 1GS5 NLG 0.004552 0.40509 26.2774
194 1GS5 ANP 0.004552 0.40509 26.2774
Pocket No.: 4; Query (leader) PDB : 1WKL; Ligand: ADP; Similar sites found: 192
This union binding pocket(no: 4) in the query (biounit: 1wkl.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.001402 0.49489 None
2 1SS4 CIT 0.001442 0.47507 None
3 3ZZS TRP 0.0006516 0.43837 None
4 1UQX MMA 0.0002505 0.43781 None
5 4LTN NAI 0.00193 0.43357 None
6 4LTN FMN 0.001681 0.43207 None
7 1G7V PAI 0.001462 0.43017 None
8 1SS4 GSH 0.02317 0.42812 None
9 3F81 STT 0.01425 0.42336 None
10 3CI3 5AD 0.001067 0.42236 None
11 3CI3 3PO 0.001067 0.42236 None
12 2V5E SCR 0.02108 0.42202 None
13 2C1Q BTN 0.003512 0.41598 None
14 2HJ3 FAD 0.001126 0.40967 None
15 3TO7 COA 0.00585 0.40669 None
16 2D4N DUP 0.001922 0.40623 None
17 1LNX URI 0.008466 0.40419 None
18 2H6B 3C4 0.01565 0.40316 None
19 1ULE GLA GAL NAG 0.02911 0.40154 None
20 3NJQ