Receptor
PDB id Resolution Class Description Source Keywords
6U1K 1.67 Å EC: 6.3.2.4 THERMUS THERMOPHILUS D-ALANINE-D-ALANINE LIGASE IN COMPLEX W CARBONATE, D-ALANINE-D-ALANINE, MG2+ AND K+ THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) ATP-GRASP DOMAIN ATP BINDING METAL BINDING LIGASE
Ref.: D-ALANINE-D-ALANINE LIGASE AS A MODEL FOR THE ACTIV ATP-GRASP ENZYMES BY MONOVALENT CATIONS. J.BIOL.CHEM. V. 295 7894 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:403;
C:403;
B:404;
D:404;
B:403;
A:404;
D:403;
C:404;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
ADP C:406;
D:406;
B:406;
A:406;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
K D:405;
B:405;
A:405;
C:405;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
CO3 A:407;
B:407;
D:407;
C:407;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
60.009 C O3 C(=O)...
DAL DAL C:401;
A:401;
B:401;
D:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
160.173 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6U1K 1.67 Å EC: 6.3.2.4 THERMUS THERMOPHILUS D-ALANINE-D-ALANINE LIGASE IN COMPLEX W CARBONATE, D-ALANINE-D-ALANINE, MG2+ AND K+ THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) ATP-GRASP DOMAIN ATP BINDING METAL BINDING LIGASE
Ref.: D-ALANINE-D-ALANINE LIGASE AS A MODEL FOR THE ACTIV ATP-GRASP ENZYMES BY MONOVALENT CATIONS. J.BIOL.CHEM. V. 295 7894 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6U1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 6U1H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6U1J - DAL C3 H7 N O2 C[C@H](C(=....
4 6U1K - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 6U1F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 6U1D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 6U1E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 6U1G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6U1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 6U1H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6U1J - DAL C3 H7 N O2 C[C@H](C(=....
4 6U1K - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 6U1F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 6U1D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 6U1E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 6U1G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 5BPF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5C1O - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 5BPH - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 5C1P - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 6U1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 6U1H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 6U1J - DAL C3 H7 N O2 C[C@H](C(=....
11 6U1K - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 6U1F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 6U1D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 6U1E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 6U1G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 1EHI - PHY C6 H15 N O7 P2 C[C@@H](C[....
17 1IOW - PHY C6 H15 N O7 P2 C[C@@H](C[....
18 1IOV - POB C6 H15 N O8 P2 CC[C@H](C(....
19 2DLN - PHY C6 H15 N O7 P2 C[C@@H](C[....
20 4L1K - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
21 4ME6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP; Similar ligands found: 520
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 HEJ 0.9 1
4 A2D 0.895522 0.971831
5 AQP 0.887324 1
6 5FA 0.887324 1
7 B4P 0.884058 0.971831
8 AP5 0.884058 0.971831
9 BA3 0.869565 0.971831
10 AN2 0.84507 0.985915
11 AT4 0.84507 0.958904
12 M33 0.833333 0.958333
13 ACQ 0.826667 0.972222
14 A 0.823529 0.971429
15 AMP 0.823529 0.971429
16 ACP 0.821918 0.972222
17 6YZ 0.818182 0.972222
18 APR 0.810811 0.971831
19 AR6 0.810811 0.971831
20 ANP 0.802632 0.972222
21 AD9 0.8 0.972222
22 AGS 0.8 0.945946
23 AMP MG 0.785714 0.929577
24 CA0 0.783784 0.945205
25 ADX 0.783784 0.873418
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 KG4 0.773333 0.945205
30 45A 0.763889 0.917808
31 ABM 0.763889 0.917808
32 APC 0.763158 0.958904
33 PRX 0.763158 0.893333
34 HQG 0.7625 0.985915
35 ATF 0.759494 0.958904
36 A22 0.753086 0.985915
37 ADP BEF 0.746667 0.943662
38 ADP MG 0.746667 0.943662
39 A12 0.743243 0.958904
40 AP2 0.743243 0.958904
41 SRA 0.736111 0.918919
42 ADQ 0.73494 0.945205
43 25L 0.732558 0.985915
44 5AL 0.725 0.931507
45 8LE 0.725 0.894737
46 2A5 0.717949 0.918919
47 A1R 0.714286 0.907895
48 AU1 0.714286 0.972222
49 A3R 0.714286 0.907895
50 APC MG 0.708861 0.917808
51 ATR 0.708861 0.971429
52 PAP 0.708861 0.985714
53 ATP MG 0.708861 0.943662
54 ADP PO3 0.708861 0.943662
55 8LH 0.707317 0.906667
56 SRP 0.707317 0.906667
57 7D3 0.706667 0.905405
58 JNT 0.705882 0.945205
59 OZV 0.702381 0.971831
60 25A 0.702381 0.971831
61 BEF ADP 0.7 0.917808
62 OAD 0.697674 0.945205
63 9X8 0.697674 0.92
64 8LQ 0.690476 0.906667
65 QA7 0.690476 0.894737
66 RBY 0.6875 0.932432
67 ADV 0.6875 0.932432
68 00A 0.686047 0.883117
69 5SV 0.682353 0.848101
70 OOB 0.682353 0.931507
71 8QN 0.682353 0.931507
72 3OD 0.681818 0.945205
73 BIS 0.681818 0.933333
74 ANP MG 0.674699 0.931507
75 VO4 ADP 0.674699 0.945205
76 ALF ADP 0.674699 0.87013
77 AMO 0.674419 0.932432
78 4AD 0.674419 0.92
79 PAJ 0.674419 0.884615
80 GAP 0.670732 0.893333
81 MAP 0.670588 0.945946
82 DLL 0.666667 0.931507
83 AHX 0.666667 0.896104
84 PTJ 0.662921 0.896104
85 V2G 0.662651 0.896104
86 KMQ 0.659341 0.932432
87 3UK 0.659091 0.918919
88 SON 0.658228 0.932432
89 LMS 0.653333 0.82716
90 B5V 0.651685 0.906667
91 WAQ 0.651685 0.883117
92 LAD 0.651685 0.860759
93 PR8 0.651685 0.85
94 7D4 0.65 0.905405
95 ITT 0.65 0.943662
96 G5P 0.648936 0.921053
97 RAB 0.647059 0.84507
98 XYA 0.647059 0.84507
99 ADN 0.647059 0.84507
100 ME8 0.644444 0.839506
101 TXA 0.644444 0.932432
102 NB8 0.644444 0.896104
103 FYA 0.644444 0.905405
104 1ZZ 0.644444 0.839506
105 6AD 0.642857 0.909091
106 ADP BMA 0.640449 0.918919
107 G3A 0.638298 0.921053
108 DAL AMP 0.632184 0.905405
109 AFH 0.631579 0.884615
110 9SN 0.630435 0.871795
111 9ZA 0.625 0.907895
112 DQV 0.625 0.958333
113 GTA 0.625 0.886076
114 9ZD 0.625 0.907895
115 FA5 0.623656 0.906667
116 B5M 0.623656 0.894737
117 B5Y 0.623656 0.894737
118 UP5 0.622449 0.92
119 CUU 0.621951 0.971831
120 NO7 0.62069 0.932432
121 JSQ 0.619048 0.945946
122 HFD 0.619048 0.945946
123 XAH 0.617021 0.839506
124 AV2 0.616279 0.917808
125 AOC 0.615385 0.821918
126 48N 0.612245 0.896104
127 4UV 0.610526 0.894737
128 NAX 0.606061 0.873418
129 DND 0.606061 0.932432
130 TXD 0.606061 0.907895
131 NAI 0.606061 0.907895
132 6V0 0.606061 0.896104
133 5N5 0.605634 0.819444
134 5AS 0.604938 0.77907
135 A4P 0.60396 0.843373
136 DAT 0.60241 0.905405
137 A2R 0.602273 0.985915
138 OMR 0.6 0.851852
139 TXE 0.6 0.907895
140 GA7 0.597938 0.906667
141 4UU 0.597938 0.894737
142 5CD 0.597222 0.805556
143 A4D 0.597222 0.819444
144 L3W 0.594059 0.932432
145 AP0 0.594059 0.896104
146 4TC 0.594059 0.896104
147 A3P 0.592593 0.971429
148 T5A 0.592233 0.841463
149 139 0.592233 0.873418
150 7D5 0.592105 0.878378
151 ATP A A A 0.589474 0.930556
152 ATP A 0.589474 0.930556
153 LAQ 0.585859 0.839506
154 MYR AMP 0.585106 0.817073
155 H1Q 0.583333 0.90411
156 F2R 0.580952 0.864198
157 YLP 0.58 0.819277
158 UPA 0.578431 0.907895
159 7DD 0.578313 0.985714
160 3AM 0.576923 0.929577
161 ADJ 0.576923 0.851852
162 NAD 0.575472 0.931507
163 COD 0.575472 0.811765
164 3AT 0.574713 0.971831
165 JB6 0.574468 0.883117
166 4UW 0.574257 0.860759
167 EP4 0.573333 0.753247
168 A2P 0.573171 0.957143
169 CNA 0.571429 0.932432
170 TYM 0.568627 0.906667
171 PPS 0.568182 0.873418
172 DTA 0.565789 0.786667
173 M2T 0.565789 0.734177
174 AR6 AR6 0.565657 0.917808
175 80F 0.564815 0.841463
176 A3D 0.564815 0.918919
177 3DH 0.564103 0.773333
178 G5A 0.563218 0.77907
179 YLB 0.563107 0.819277
180 YLC 0.563107 0.839506
181 AMP DBH 0.561224 0.893333
182 MTA 0.558442 0.773333
183 DTP 0.556818 0.905405
184 AHZ 0.554455 0.817073
185 NA7 0.553191 0.958904
186 IOT 0.552381 0.831325
187 ARG AMP 0.55 0.829268
188 ZAS 0.55 0.766234
189 7MD 0.55 0.8625
190 IMO 0.548781 0.929577
191 YLA 0.54717 0.819277
192 NAE 0.544643 0.894737
193 TAD 0.544554 0.884615
194 A5A 0.544444 0.807229
195 2AM 0.544304 0.943662
196 TSB 0.543478 0.819277
197 6RE 0.54321 0.759494
198 6MZ 0.542169 0.930556
199 AYB 0.542056 0.809524
200 NAQ 0.539823 0.871795
201 V3L 0.539326 0.971831
202 AF3 ADP 3PG 0.538462 0.8375
203 ALF ADP 3PG 0.538462 0.8375
204 SSA 0.538462 0.8
205 ZID 0.535088 0.918919
206 LPA AMP 0.533981 0.817073
207 NAD IBO 0.533333 0.917808
208 NAD TDB 0.533333 0.917808
209 VMS 0.532609 0.788235
210 54H 0.532609 0.788235
211 52H 0.532609 0.77907
212 BTX 0.53211 0.841463
213 A3N 0.53012 0.786667
214 J7C 0.53012 0.769231
215 5X8 0.528736 0.763158
216 BT5 0.527273 0.831325
217 53H 0.526882 0.77907
218 8X1 0.526882 0.752809
219 5CA 0.526882 0.8
220 ARU 0.526316 0.860759
221 EAD 0.525862 0.873418
222 RGT 0.525253 0.958904
223 OVE 0.52439 0.905405
224 S4M 0.52381 0.666667
225 7DT 0.522727 0.985714
226 DDS 0.522222 0.878378
227 GDP 0.522222 0.92
228 38V 0.521739 0.886076
229 AVV 0.521277 0.896104
230 NDE 0.521008 0.932432
231 LEU LMS 0.520833 0.730337
232 7MC 0.518868 0.841463
233 DSH 0.518072 0.725
234 MAO 0.517647 0.759036
235 LSS 0.515789 0.761364
236 DSZ 0.515789 0.8
237 NSS 0.515789 0.8
238 P5A 0.515464 0.744444
239 DZD 0.513514 0.884615
240 NWW 0.513158 0.760563
241 O02 0.511111 0.921053
242 NVA LMS 0.510417 0.752809
243 9K8 0.510204 0.714286
244 12D 0.509615 0.785714
245 YLY 0.508772 0.809524
246 M24 0.508772 0.85
247 P1H 0.508333 0.851852
248 5AD 0.506849 0.746479
249 GJV 0.505882 0.75
250 AMP NAD 0.504505 0.905405
251 4TA 0.504505 0.807229
252 NAJ PZO 0.504425 0.848101
253 D4F 0.504348 0.839506
254 KAA 0.5 0.752809
255 GSU 0.5 0.77907
256 71V 0.5 0.907895
257 7D7 0.5 0.743243
258 A3G 0.5 0.8
259 128 0.5 0.776471
260 NDC 0.5 0.871795
261 N0B 0.495726 0.819277
262 NJP 0.495495 0.945946
263 ODP 0.495495 0.909091
264 K3K 0.49505 0.802632
265 2SA 0.494624 0.932432
266 6C6 0.494505 0.881579
267 SFG 0.494382 0.75
268 0WD 0.491071 0.921053
269 LQJ 0.490196 0.917808
270 B1U 0.490196 0.736264
271 YSA 0.490196 0.77907
272 PO4 PO4 A A A A PO4 0.489796 0.902778
273 SAM 0.48913 0.690476
274 6IA 0.48913 0.8375
275 A7D 0.488636 0.776316
276 6FA 0.488 0.841463
277 FB0 0.487805 0.804598
278 NAJ PYZ 0.487179 0.807229
279 J4G 0.484848 0.92
280 A5D 0.483516 0.786667
281 IDP 0.483516 0.918919
282 SA8 0.483516 0.707317
283 PGS 0.483146 0.883117
284 MHZ 0.483146 0.697674
285 DA 0.482353 0.878378
286 NEC 0.482353 0.746667
287 D5M 0.482353 0.878378
288 NIA 0.481928 0.822785
289 Y3J 0.480519 0.726027
290 8PZ 0.480392 0.8
291 FAD 0.480315 0.851852
292 FAS 0.480315 0.851852
293 FDA 0.48 0.833333
294 N6P 0.479592 0.915493
295 GGZ 0.479167 0.825
296 SAI 0.478261 0.734177
297 SAH 0.478261 0.74359
298 NPW 0.477477 0.886076
299 NDP 0.477477 0.921053
300 AAM 0.476744 0.971429
301 AMZ 0.47561 0.916667
302 C2R 0.47561 0.90411
303 SMM 0.473684 0.686047
304 GTP 0.473684 0.92
305 NZQ 0.473214 0.909091
306 TXP 0.473214 0.921053
307 A3S 0.47191 0.810811
308 K3E 0.471154 0.792208
309 NWQ 0.46988 0.739726
310 SFD 0.46875 0.734043
311 AIR 0.468354 0.901408
312 AAT 0.468085 0.707317
313 EEM 0.468085 0.690476
314 7C5 0.466667 0.818182
315 Z5A 0.466667 0.77907
316 J7V 0.466667 0.833333
317 62F 0.465649 0.8625
318 N5O 0.465116 0.763158
319 HDV 0.463158 0.893333
320 KOY 0.462963 0.802632
321 FAY 0.462121 0.8625
322 DCA 0.461538 0.823529
323 A3T 0.461538 0.821918
324 ETB 0.461538 0.833333
325 A6D 0.46 0.722892
326 6K6 0.459184 0.930556
327 QXP 0.459184 0.785714
328 GEK 0.459184 0.7375
329 RFL 0.458647 0.821429
330 S7M 0.458333 0.690476
331 V47 0.458333 0.783784
332 NAP 0.458333 0.945205
333 4YB 0.457944 0.761364
334 CZF 0.457447 0.931507
335 TAP 0.454545 0.907895
336 N5A 0.454545 0.736842
337 FNK 0.454545 0.804598
338 WSA 0.454545 0.788235
339 COA 0.453782 0.823529
340 0T1 0.453782 0.823529
341 101 0.453488 0.878378
342 QBQ 0.452632 0.906667
343 DZ4 0.452632 0.881579
344 XNP 0.452174 0.873418
345 K2R 0.45098 0.88
346 NA0 0.45082 0.932432
347 7RP 0.448276 0.928571
348 K2W 0.447619 0.740741
349 GP3 0.446809 0.921053
350 TM1 0.446602 0.77381
351 APU 0.446429 0.894737
352 KL2 0.445783 0.837838
353 QXG 0.445545 0.776471
354 PUA 0.445378 0.884615
355 V1N 0.443396 0.917808
356 7RA 0.443182 0.957747
357 CAO 0.442623 0.795455
358 30N 0.442623 0.752688
359 COS 0.442623 0.804598
360 AMX 0.442623 0.833333
361 K38 0.442308 0.779221
362 QQY 0.44186 0.815789
363 ACK 0.44186 0.861111
364 649 0.441441 0.744444
365 R2V 0.441176 0.785714
366 0UM 0.44 0.698795
367 NHD 0.439655 0.905405
368 SCO 0.439024 0.823529
369 CMX 0.439024 0.823529
370 GCP 0.438776 0.896104
371 8BR 0.438202 0.906667
372 GNH 0.4375 0.907895
373 3AD 0.4375 0.805556
374 8Q2 0.4375 0.772727
375 O05 0.436893 0.843373
376 NVA 2AD 0.43617 0.759494
377 62X 0.435644 0.666667
378 K2H 0.435644 0.75641
379 ACO 0.435484 0.795455
380 FAM 0.435484 0.804598
381 FCX 0.435484 0.795455
382 9JJ 0.434783 0.8625
383 KY2 0.434343 0.731707
384 9GM 0.434343 0.896104
385 GNP 0.434343 0.896104
386 K3H 0.433962 0.75
387 NMX 0.433071 0.76087
388 MGP 0.43299 0.884615
389 26A 0.432099 0.763158
390 HAX 0.432 0.804598
391 K15 0.431373 0.682353
392 9BG 0.431034 0.896104
393 DG1 0.430894 0.921053
394 1DG 0.430894 0.921053
395 QQX 0.430233 0.805195
396 2VA 0.430108 0.8
397 S8M 0.43 0.759494
398 2MC 0.429688 0.769231
399 PLP AAD 0.428571 0.733333
400 6G0 0.428571 0.884615
401 3KK 0.428571 0.804598
402 P5F 0.428571 0.823529
403 NAD BBN 0.428571 0.841463
404 FYN 0.428571 0.823529
405 KGA 0.427481 0.744681
406 7L1 0.427419 0.795455
407 K2K 0.427184 0.7375
408 NX8 0.427083 0.716049
409 RMB 0.426966 0.873239
410 AS 0.426966 0.833333
411 FAI 0.426966 0.916667
412 KGJ 0.426357 0.752688
413 KYB 0.425743 0.731707
414 1RB 0.425287 0.885714
415 KGP 0.425197 0.729167
416 OXK 0.425197 0.804598
417 COK 0.425197 0.804598
418 SOP 0.425197 0.804598
419 MCD 0.425197 0.804598
420 CA6 0.425197 0.729167
421 YZS 0.425197 0.729167
422 G1R 0.424242 0.907895
423 CC5 0.423077 0.816901
424 SXZ 0.423077 0.710843
425 F2N 0.422535 0.813953
426 NAD CJ3 0.422222 0.811765
427 EO7 0.422222 0.788235
428 ANZ 0.422018 0.8
429 CMC 0.421875 0.804598
430 CO6 0.421875 0.804598
431 1VU 0.421875 0.795455
432 ZDA 0.421053 0.864865
433 GKE 0.420561 0.884615
434 GDC 0.420561 0.884615
435 GDD 0.420561 0.884615
436 NFD 0.420168 0.883117
437 GSP 0.42 0.873418
438 D3Y 0.42 0.789474
439 MC4 0.419847 0.76087
440 3D1 0.419753 0.773333
441 3L1 0.419753 0.773333
442 FA9 0.41958 0.864198
443 G 0.419355 0.906667
444 5GP 0.419355 0.906667
445 KB1 0.419048 0.698795
446 KY5 0.419048 0.725
447 SCD 0.418605 0.823529
448 CAJ 0.418605 0.804598
449 2BA 0.417582 0.915493
450 CMP 0.417582 0.901408
451 SO8 0.416667 0.789474
452 VRT 0.416667 0.769231
453 KFV 0.416667 0.736842
454 N01 0.416667 0.905405
455 1HE 0.415385 0.786517
456 3HC 0.415385 0.813953
457 BCO 0.415385 0.804598
458 MLC 0.415385 0.804598
459 IVC 0.415385 0.813953
460 A1S 0.415385 0.804598
461 NMN AMP PO4 0.415254 0.87013
462 2FA 0.414634 0.813333
463 MGO 0.414141 0.860759
464 FAJ 0.413793 0.831325
465 3NZ 0.413462 0.782051
466 KY8 0.413462 0.728395
467 Q34 0.412281 0.674419
468 LCV 0.412214 0.721649
469 COO 0.412214 0.804598
470 MCA 0.412214 0.795455
471 CAA 0.412214 0.813953
472 SO5 0.412214 0.721649
473 YE1 0.412214 0.813953
474 GAV 0.411765 0.884615
475 PRT 0.411215 0.931507
476 JLN 0.411111 0.890411
477 P2P 0.411111 0.902778
478 OZP 0.410714 0.728395
479 NWZ 0.410526 0.703704
480 ZZB 0.410256 0.77381
481 CNV FAD 0.410072 0.793103
482 YXR 0.409091 0.729167
483 2CP 0.409091 0.795455
484 YXS 0.409091 0.729167
485 SCA 0.409091 0.804598
486 SP1 0.409091 0.842105
487 RP1 0.409091 0.842105
488 103 0.409091 0.837838
489 PAX 0.408 0.829268
490 KYE 0.407407 0.714286
491 FAD NBT 0.407143 0.75
492 BYC 0.406015 0.804598
493 1GZ 0.406015 0.795455
494 IRC 0.406015 0.813953
495 CA8 0.406015 0.729167
496 3CP 0.406015 0.804598
497 COW 0.406015 0.795455
498 HGG 0.406015 0.804598
499 COF 0.406015 0.786517
500 2KQ 0.406015 0.786517
501 G2P 0.405941 0.884615
502 KXW 0.405405 0.707317
503 SLU 0.404959 0.770115
504 RBZ 0.404494 0.849315
505 1CZ 0.404412 0.795455
506 Q2P 0.403361 0.674419
507 COA FLC 0.403226 0.790698
508 FAQ 0.402985 0.804598
509 BCA 0.402985 0.795455
510 4CA 0.402985 0.795455
511 MTP 0.402439 0.730769
512 8OD 0.402062 0.945205
513 HZ2 0.401786 0.731707
514 CO7 0.401515 0.804598
515 ENQ 0.4 0.916667
516 GMV 0.4 0.896104
517 HXC 0.4 0.786517
518 G2R 0.4 0.884615
519 GRA 0.4 0.804598
520 HF7 0.4 0.893333
Ligand no: 2; Ligand: DAL DAL; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DAL DAL 1 1
2 ALA ALA ALA 0.766667 0.923077
3 ALA ALA ALA ALA ALA ALA ALA 0.741935 0.923077
4 ALA ALA 0.548387 1
5 ALA THR ALA ALA 0.536585 0.774194
6 ALA ALA ALA ALA SER ALA ALA 0.511111 0.648649
7 ALA ALA ALA ALA ALA 0.461538 0.846154
8 ALA ALA ALA ALA 0.461538 0.846154
9 C0O DAL DAL 0.454545 0.727273
10 MET VAL GLY GLY VAL VAL ILE ALA 0.447368 0.827586
11 ALA DGL 0.425 0.71875
12 ASP GLN ILE ILE 0.416667 0.774194
13 MET ALA ALA 0.413043 0.631579
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP; Similar ligands found: 65
No: Ligand Similarity coefficient
1 BMQ 1.0000
2 ADP ALF 0.9881
3 ADP AF3 0.9881
4 ADP VO4 0.9881
5 DGI 0.9763
6 GDP MG 0.9684
7 GDP BEF 0.9644
8 ALF GDP 0.9644
9 GDP ALF 0.9644
10 BEF GDP 0.9610
11 GDP AF3 0.9610
12 NYZ 0.9560
13 M7G 0.9527
14 GP2 0.9485
15 UDP 0.9410
16 G8D 0.9364
17 TYD 0.9340
18 CDP 0.9333
19 GCQ 0.9290
20 8GD 0.9252
21 CDP MG 0.9246
22 DUD 0.9233
23 YYY 0.9230
24 D4D 0.9127
25 KB7 0.9099
26 DUN 0.9081
27 TBD 0.9046
28 IMP 0.9020
29 IRP 0.8992
30 MGT 0.8986
31 FMP 0.8980
32 UDP UDP 0.8979
33 G3D 0.8938
34 UC5 0.8921
35 ALF 5GP 0.8902
36 7XL 0.8868
37 GTP MG 0.8843
38 XMP 0.8838
39 IMU 0.8829
40 MOD 0.8822
41 C8M 0.8795
42 A8M 0.8784
43 8OP 0.8777
44 DG 0.8750
45 DGP 0.8750
46 MSP 0.8735
47 G7M 0.8734
48 6MA 0.8734
49 6CG 0.8732
50 PFU 0.8701
51 FZT 0.8697
52 DBG 0.8693
53 DGT 0.8685
54 FZQ 0.8683
55 MZP 0.8680
56 93A 0.8679
57 S3N 0.8673
58 0RC 0.8661
59 TKW 0.8651
60 5FU 0.8637
61 FNU 0.8616
62 FZK 0.8607
63 UTP 0.8603
64 UP6 0.8572
65 NMN 0.8537
Ligand no: 2; Ligand: DAL DAL; Similar ligands found: 538
No: Ligand Similarity coefficient
1 GLU 0.9679
2 AKG 0.9615
3 DGL 0.9613
4 OGA 0.9593
5 3LR 0.9502
6 2HG 0.9472
7 5XB 0.9471
8 GLN 0.9469
9 TAR 0.9466
10 AL0 0.9426
11 173 0.9418
12 I38 0.9415
13 9ON 0.9406
14 DGN 0.9402
15 SMN 0.9381
16 LY0 0.9378
17 2AS 0.9375
18 SYM 0.9364
19 2IT 0.9360
20 LMR 0.9360
21 HHH 0.9355
22 GUA 0.9352
23 PEP 0.9344
24 ZGL 0.9335
25 8OZ 0.9334
26 GRO 0.9333
27 KDG 0.9328
28 S2G 0.9324
29 ONL 0.9314
30 PAC 0.9307
31 FOC 0.9302
32 DHY 0.9298
33 2D8 0.9296
34 LYN 0.9295
35 JYD 0.9281
36 RAT 0.9280
37 HL5 0.9277
38 3PG 0.9270
39 SRT 0.9270
40 LEU 0.9264
41 HPV 0.9254
42 PPY 0.9253
43 9RW 0.9251
44 ASP 0.9247
45 NCT 0.9246
46 PHE 0.9243
47 HIS 0.9240
48 TYL 0.9232
49 ISZ 0.9229
50 GGL 0.9224
51 DIR 0.9223
52 BHO 0.9222
53 ORN 0.9221
54 2FT 0.9216
55 9YT 0.9213
56 MED 0.9213
57 LFC 0.9211
58 GVG 0.9208
59 MLT 0.9204
60 BHU 0.9203
61 UN1 0.9190
62 4WK 0.9187
63 TLA 0.9187
64 ASN 0.9183
65 SAF 0.9180
66 41K 0.9179
67 AHB 0.9178
68 FK8 0.9173
69 MET 0.9170
70 K6H 0.9169
71 SEP 0.9166
72 SD4 0.9164
73 MHO 0.9163
74 ILE 0.9159
75 0L1 0.9156
76 QY9 0.9153
77 BNL 0.9149
78 FA3 0.9144
79 DHI 0.9142
80 GLY GLY 0.9138
81 9SE 0.9136
82 UGC 0.9133
83 DPN 0.9132
84 TZL 0.9131
85 1DJ 0.9129
86 HF2 0.9129
87 0V5 0.9128
88 ACH 0.9126
89 3SL 0.9125
90 HCI 0.9125
91 CCE 0.9124
92 DZA 0.9119
93 PGA 0.9119
94 8GL 0.9117
95 OEG 0.9117
96 GCO 0.9111
97 CS2 0.9111
98 MNN 0.9110
99 9J3 0.9105
100 FA1 0.9103
101 4HP 0.9102
102 MXN 0.9098
103 152 0.9097
104 G3P 0.9097
105 OOG 0.9095
106 7OD 0.9092
107 OKG 0.9090
108 GJZ 0.9087
109 GZ3 0.9086
110 I1E 0.9085
111 SOR 0.9085
112 I4B 0.9083
113 0VT 0.9081
114 AC6 0.9081
115 KMH 0.9078
116 C5A 0.9077
117 COI 0.9077
118 9RH 0.9075
119 PPR 0.9072
120 PZI 0.9071
121 CFI 0.9071
122 MPJ 0.9070
123 DLY 0.9066
124 SPV 0.9066
125 F9P 0.9065
126 MCO 0.9065
127 OSE 0.9065
128 PSJ 0.9064
129 LYS 0.9063
130 PMF 0.9063
131 AOT 0.9063
132 HDH 0.9062
133 LUQ 0.9060
134 2PG 0.9059
135 HG3 0.9059
136 R2P 0.9059
137 RUJ 0.9055
138 REL 0.9052
139 AFS 0.9052
140 OAA 0.9052
141 XUL 0.9052
142 FEH 0.9052
143 GLO 0.9051
144 A3M 0.9047
145 MTL 0.9043
146 7BC 0.9043
147 MZT 0.9041
148 3HG 0.9041
149 M6W 0.9038
150 PHU 0.9038
151 49F 0.9037
152 8EW 0.9036
153 4P5 0.9035
154 46P 0.9033
155 7C3 0.9031
156 CMS 0.9031
157 N6C 0.9030
158 IXW 0.9030
159 DAS 0.9029
160 4ZA 0.9029
161 TPA 0.9027
162 3YP 0.9026
163 SDD 0.9025
164 S2P 0.9025
165 0OC 0.9025
166 FBJ 0.9022
167 HGA 0.9018
168 PO6 0.9017
169 449 0.9016
170 KMT 0.9015
171 DHS 0.9014
172 TSU 0.9014
173 APG 0.9013
174 THE 0.9013
175 PIM 0.9007
176 4WL 0.9007
177 JF6 0.9005
178 SHV 0.9005
179 RMN 0.9004
180 MSE 0.9000
181 IP8 0.8996
182 AEG 0.8996
183 QMP 0.8994
184 GTK 0.8992
185 PEQ 0.8992
186 PBA 0.8991
187 URS 0.8990
188 SME 0.8989
189 GOJ 0.8988
190 HL4 0.8988
191 1XA 0.8988
192 TAG 0.8987
193 3HP 0.8987
194 MUC 0.8987
195 PBZ 0.8986
196 2AL 0.8984
197 E4P 0.8981
198 DE5 0.8981
199 KVP 0.8980
200 GLR 0.8979
201 6NT 0.8979
202 HY1 0.8977
203 B3U 0.8976
204 LNR 0.8975
205 XYH 0.8972
206 FBM 0.8972
207 TEO 0.8972
208 DYT 0.8971
209 HNK 0.8971
210 CPZ 0.8970
211 FIX 0.8969
212 NLE 0.8968
213 SNU 0.8968
214 TIH 0.8967
215 MSR 0.8967
216 KTA 0.8965
217 3AL 0.8961
218 QUS 0.8960
219 3BU 0.8960
220 MES 0.8960
221 ASC 0.8958
222 GBN 0.8957
223 EHM 0.8953
224 DQA 0.8951
225 2BX 0.8951
226 URP 0.8948
227 Q03 0.8946
228 3NY 0.8945
229 RUY 0.8945
230 S8V 0.8943
231 HNL 0.8942
232 CXP 0.8941
233 CHH 0.8941
234 SKM 0.8941
235 HPS 0.8937
236 SER THR 0.8936
237 069 0.8934
238 61M 0.8932
239 AT3 0.8931
240 1SA 0.8931
241 SKJ 0.8929
242 EKZ 0.8929
243 NM3 0.8928
244 2CO 0.8927
245 13P 0.8926
246 N4B 0.8925
247 XIZ 0.8925
248 IZC 0.8924
249 J9Q 0.8923
250 L5V 0.8922
251 IWT 0.8921
252 AOS 0.8920
253 NIZ 0.8920
254 A9P 0.8918
255 HFA 0.8918
256 MLE 0.8918
257 0HN 0.8917
258 XLS 0.8915
259 R20 0.8915
260 HQJ 0.8914
261 3A9 0.8913
262 A09 0.8913
263 J0Z 0.8913
264 XRG 0.8912
265 SYC 0.8911
266 RNT 0.8910
267 3C4 0.8910
268 7N0 0.8909
269 LLQ 0.8908
270 2ZM 0.8908
271 P58 0.8908
272 RJY 0.8906
273 GP9 0.8905
274 IOM 0.8905
275 FUD 0.8904
276 1GP 0.8902
277 FCR 0.8902
278 TYR 0.8901
279 NFA 0.8901
280 HSO 0.8901
281 5FX 0.8900
282 3QM 0.8900
283 M4T 0.8899
284 CIZ 0.8899
285 BNF 0.8898
286 HYA 0.8897
287 7WG 0.8896
288 23J 0.8895
289 3MF 0.8895
290 4LV 0.8894
291 MSL 0.8894
292 ROR 0.8892
293 54D 0.8892
294 G3H 0.8891
295 X1S 0.8891
296 TT4 0.8889
297 7VP 0.8888
298 SOL 0.8887
299 HNH 0.8887
300 3MV 0.8886
301 2EH 0.8886
302 GGB 0.8885
303 MEQ 0.8885
304 XYL 0.8884
305 DXG 0.8884
306 RB5 0.8883
307 RB0 0.8883
308 HIC 0.8882
309 GPF 0.8882
310 GLY ALA 0.8881
311 SHI 0.8879
312 7A8 0.8879
313 KOJ 0.8878
314 B40 0.8877
315 98J 0.8876
316 B85 0.8876
317 CXF 0.8876
318 AG2 0.8875
319 4PN 0.8875
320 6NA 0.8874
321 1F1 0.8873
322 5NI 0.8873
323 OK7 0.8872
324 AHN 0.8870
325 HTX 0.8868
326 HBD 0.8867
327 ZBT 0.8866
328 HMS 0.8865
329 TYE 0.8865
330 PAH 0.8862
331 PC 0.8862
332 FF3 0.8861
333 271 0.8861
334 PGH 0.8860
335 URO 0.8860
336 5WZ 0.8860
337 HDL 0.8858
338 2RH 0.8858
339 MPV 0.8857
340 SPA 0.8856
341 RNS 0.8854
342 DHK 0.8854
343 1BN 0.8854
344 Q02 0.8853
345 4FA 0.8852
346 NLP 0.8851
347 4FH 0.8850
348 SS2 0.8849
349 K34 0.8847
350 X0V 0.8844
351 K6V 0.8842
352 RSO 0.8840
353 PEA 0.8838
354 4LR 0.8837
355 52C 0.8836
356 36Y 0.8836
357 51R 0.8835
358 CCD 0.8834
359 ABI 0.8832
360 129 0.8831
361 8SZ 0.8831
362 GPJ 0.8830
363 6TZ 0.8830
364 J9N 0.8829
365 6NI 0.8829
366 GVM 0.8824
367 PH3 0.8821
368 M3H 0.8820
369 3AB 0.8820
370 YRL 0.8818
371 SIN 0.8818
372 3CR 0.8818
373 LPK 0.8817
374 PG0 0.8816
375 LTL 0.8815
376 PJL 0.8814
377 1DV 0.8813
378 L99 0.8813
379 AEF 0.8813
380 M6H 0.8812
381 LNO 0.8810
382 MD0 0.8810
383 ITN 0.8810
384 3OC 0.8810
385 ICB 0.8810
386 PRA 0.8810
387 M1Z 0.8809
388 LDP 0.8808
389 1L5 0.8808
390 RBL 0.8806
391 PLU 0.8806
392 269 0.8805
393 XIY 0.8804
394 Q9Z 0.8803
395 NF3 0.8803
396 HX4 0.8803
397 BEN 0.8802
398 PBC 0.8800
399 OTR 0.8798
400 XCZ 0.8797
401 ORO 0.8796
402 JRB 0.8796
403 4TB 0.8795
404 258 0.8793
405 ALE 0.8790
406 QBS 0.8788
407 GZQ 0.8786
408 TZE 0.8786
409 1CO 0.8783
410 HDA 0.8783
411 IHG 0.8779
412 HPP 0.8779
413 JLZ 0.8779
414 PKU 0.8778
415 4VY 0.8778
416 OHP 0.8777
417 XBT 0.8775
418 3S5 0.8773
419 268 0.8773
420 SHA 0.8773
421 8U3 0.8773
422 M45 0.8769
423 NM2 0.8768
424 J9T 0.8768
425 ICF 0.8768
426 PIY 0.8767
427 EDR 0.8767
428 ISD 0.8766
429 TPO 0.8765
430 BAM 0.8764
431 DAR 0.8759
432 1SH 0.8759
433 ACA 0.8756
434 SOE 0.8756
435 BHH 0.8753
436 K7M 0.8753
437 A29 0.8752
438 45L 0.8751
439 263 0.8747
440 4LW 0.8745
441 791 0.8743
442 53C 0.8743
443 NMG 0.8743
444 PRO GLY 0.8743
445 R9M 0.8742
446 DTY 0.8742
447 CEE 0.8742
448 P7Y 0.8741
449 MAH 0.8739
450 40E 0.8737
451 CIT 0.8736
452 NYL 0.8735
453 FOM 0.8730
454 XSP 0.8727
455 DOR 0.8727
456 NCA 0.8726
457 RTK 0.8724
458 FUM 0.8722
459 4SX 0.8721
460 DLT 0.8719
461 NSB 0.8711
462 GWM 0.8711
463 PZA 0.8710
464 SR1 0.8710
465 AX3 0.8709
466 HYP 0.8709
467 JDN 0.8705
468 A13 0.8703
469 40F 0.8699
470 2F6 0.8699
471 Q07 0.8696
472 QDK 0.8696
473 ICT 0.8695
474 BNS 0.8694
475 56D 0.8694
476 F4E 0.8692
477 KVV 0.8690
478 CTV 0.8690
479 PCS 0.8686
480 SHF 0.8686
481 SC2 0.8680
482 FBW 0.8678
483 EN1 0.8678
484 AVI 0.8676
485 AHC 0.8675
486 M5E 0.8674
487 R67 0.8674
488 92K 0.8672
489 CLT 0.8669
490 FSG 0.8668
491 AS3 0.8668
492 TIU 0.8667
493 DS0 0.8667
494 R9S 0.8660
495 PBN 0.8656
496 XX3 0.8656
497 AFR 0.8651
498 NOJ 0.8650
499 FQI 0.8643
500 ENV 0.8642
501 D1X 0.8640
502 97T 0.8639
503 N9J 0.8638
504 GCU 0.8634
505 ZXD 0.8628
506 8K2 0.8624
507 B09 0.8624
508 NXA 0.8622
509 Q06 0.8619
510 FLC 0.8616
511 WCE 0.8615
512 G2H 0.8615
513 S24 0.8613
514 7MU 0.8613
515 EOL 0.8613
516 PAF 0.8613
517 QSC 0.8613
518 1X4 0.8612
519 EOU 0.8609
520 4MV 0.8604
521 FRU 0.8602
522 0BP 0.8599
523 DER 0.8597
524 PPT 0.8597
525 3V4 0.8591
526 M44 0.8585
527 XDK 0.8584
528 JZ7 0.8583
529 DII 0.8578
530 JZA 0.8575
531 2HU 0.8574
532 PFF 0.8568
533 PSE 0.8566
534 DMJ 0.8554
535 GLC 0.8553
536 8GC 0.8542
537 34D 0.8523
538 XQI 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6u1k.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6u1k.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6u1k.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6U1K; Ligand: DAL DAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6u1k.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6U1K; Ligand: DAL DAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6u1k.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6u1k.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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