Receptor
PDB id Resolution Class Description Source Keywords
6U1I 2.3 Å EC: 6.3.2.4 THERMUS THERMOPHILUS D-ALANINE-D-ALANINE LIGASE IN COMPLEX W PHOSPHORYLATED D-CYCLOSERINE, 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
K C:403;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
ADP A:401;
C:404;
 Valid;
Valid;
 none;
none;
 submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
DS0 C:405;
 Valid;
 none;
 submit data
182.072 C3 H7 N2 O5 P C1[C@...
MG C:402;
C:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
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: DS0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DS0 1 1
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: DS0; Similar ligands found: 652
No: Ligand Similarity coefficient
1 PMB 0.9654
2 SYC 0.9561
3 FB2 0.9548
4 R67 0.9547
5 3SL 0.9525
6 PEP 0.9519
7 HPS 0.9516
8 B85 0.9502
9 XCZ 0.9489
10 PZI 0.9488
11 7N0 0.9479
12 TSU 0.9467
13 3PG 0.9467
14 SPV 0.9442
15 0V5 0.9437
16 4NG 0.9431
17 GZ3 0.9427
18 FBW 0.9426
19 2PG 0.9407
20 QMP 0.9403
21 OAA 0.9398
22 QY9 0.9396
23 BHO 0.9387
24 FBV 0.9383
25 FCR 0.9382
26 2AL 0.9369
27 SAL 0.9366
28 FBT 0.9363
29 PPR 0.9362
30 BE2 0.9360
31 ISZ 0.9356
32 CFI 0.9356
33 23J 0.9344
34 GP9 0.9330
35 GJZ 0.9325
36 PHU 0.9323
37 RMN 0.9318
38 FB1 0.9309
39 JKE 0.9309
40 BZ3 0.9306
41 NIZ 0.9306
42 NPO 0.9298
43 NIO 0.9294
44 M4T 0.9291
45 BNS 0.9287
46 SAN 0.9286
47 PHB 0.9283
48 BEZ 0.9283
49 G3H 0.9281
50 NCA 0.9281
51 MLT 0.9281
52 3U4 0.9278
53 RSO 0.9277
54 4JT 0.9276
55 SHA 0.9274
56 UNU 0.9273
57 51R 0.9272
58 BEN 0.9272
59 BAM 0.9272
60 ES6 0.9272
61 DOB 0.9268
62 FBS 0.9262
63 T9G 0.9261
64 PBC 0.9254
65 5CU 0.9253
66 FA0 0.9249
67 6PC 0.9247
68 1SA 0.9245
69 PZA 0.9245
70 PAC 0.9242
71 6M4 0.9241
72 13P 0.9241
73 K5W 0.9238
74 I4B 0.9237
75 NBZ 0.9234
76 PMF 0.9227
77 AMS 0.9226
78 J9Q 0.9222
79 G3P 0.9221
80 1DV 0.9220
81 UFV 0.9217
82 OK7 0.9217
83 RHU 0.9217
84 97T 0.9215
85 173 0.9209
86 4J8 0.9208
87 IP0 0.9207
88 HSO 0.9203
89 DBH 0.9201
90 LMR 0.9200
91 5NU 0.9200
92 4MA 0.9199
93 3SK 0.9194
94 OHP 0.9193
95 PGA 0.9193
96 IZC 0.9191
97 PBZ 0.9189
98 PAB 0.9188
99 TAR 0.9187
100 SMN 0.9186
101 XAN 0.9184
102 3NT 0.9180
103 AAS 0.9176
104 SEP 0.9175
105 ASC 0.9175
106 3FH 0.9174
107 ORO 0.9173
108 FAN 0.9162
109 3HB 0.9162
110 PAH 0.9160
111 P72 0.9160
112 FYU 0.9159
113 Z82 0.9159
114 G2H 0.9155
115 93K 0.9155
116 BHA 0.9154
117 TPA 0.9150
118 OGA 0.9149
119 LLQ 0.9149
120 4M0 0.9148
121 N2Z 0.9146
122 INO 0.9146
123 1Y6 0.9143
124 SRT 0.9139
125 R9S 0.9138
126 9RW 0.9137
127 M58 0.9135
128 3HA 0.9133
129 2PN 0.9132
130 4P5 0.9130
131 HBA 0.9130
132 HBD 0.9128
133 2BG 0.9127
134 DHB 0.9127
135 AKG 0.9127
136 MUC 0.9123
137 52C 0.9122
138 5NI 0.9122
139 F05 0.9122
140 3NY 0.9121
141 VNJ 0.9117
142 KJU 0.9117
143 6NT 0.9114
144 CRN 0.9112
145 PEQ 0.9110
146 GLU 0.9110
147 BDP 0.9109
148 129 0.9108
149 DOR 0.9102
150 1WD 0.9099
151 GAB 0.9099
152 APG 0.9098
153 2ZM 0.9098
154 PRZ 0.9098
155 OTR 0.9096
156 MS9 0.9095
157 5AC 0.9095
158 FK8 0.9092
159 SPA 0.9092
160 NTN 0.9090
161 8OZ 0.9090
162 XLS 0.9088
163 KTA 0.9086
164 DGL 0.9086
165 FEH 0.9085
166 3F0 0.9085
167 TEO 0.9080
168 I3A 0.9080
169 9DG 0.9079
170 SVD 0.9076
171 92K 0.9076
172 261 0.9076
173 MRZ 0.9075
174 GUN 0.9074
175 SS2 0.9073
176 GLN 0.9072
177 4SV 0.9072
178 IHB 0.9072
179 XIY 0.9072
180 ICB 0.9070
181 3PF 0.9070
182 F9P 0.9070
183 GGL 0.9068
184 2IT 0.9068
185 FBM 0.9066
186 IPB 0.9065
187 A09 0.9063
188 TLA 0.9063
189 ABI 0.9061
190 XSP 0.9059
191 FP1 0.9058
192 0OC 0.9058
193 ODO 0.9056
194 3M0 0.9053
195 IFP 0.9049
196 9TW 0.9049
197 URS 0.9048
198 ASP 0.9047
199 SS1 0.9046
200 SYV 0.9045
201 HHH 0.9044
202 I1E 0.9044
203 ASO 0.9044
204 GDE 0.9043
205 GAG 0.9043
206 3OC 0.9043
207 9ON 0.9042
208 PSE 0.9038
209 K34 0.9037
210 4AA 0.9036
211 JZ3 0.9034
212 NDH 0.9033
213 RAT 0.9032
214 XXG 0.9032
215 4NC 0.9031
216 PEZ 0.9031
217 DHK 0.9029
218 IOM 0.9028
219 271 0.9028
220 CXF 0.9028
221 1M2 0.9026
222 PBA 0.9025
223 HG3 0.9024
224 P9P 0.9022
225 SYG 0.9022
226 5QX 0.9020
227 BCU 0.9020
228 4CS 0.9020
229 1GP 0.9017
230 JAW 0.9017
231 5OB 0.9014
232 COU 0.9013
233 H42 0.9013
234 1LN 0.9012
235 RNT 0.9010
236 2HO 0.9010
237 DYA 0.9009
238 ASN 0.9008
239 PGH 0.9007
240 TYL 0.9007
241 53C 0.9007
242 MXN 0.9006
243 HCI 0.9006
244 717 0.9006
245 ES2 0.9004
246 PHE 0.9004
247 NYL 0.9004
248 2FT 0.9004
249 GYE 0.9003
250 7WV 0.9002
251 B40 0.9001
252 5GU 0.9000
253 4HP 0.8999
254 BZX 0.8999
255 1P3 0.8999
256 2TQ 0.8999
257 4SX 0.8998
258 60P 0.8996
259 FUM 0.8993
260 HHA 0.8991
261 EDR 0.8990
262 BNF 0.8989
263 FA1 0.8983
264 PCA 0.8982
265 RNS 0.8980
266 EKZ 0.8980
267 4FH 0.8979
268 ZBT 0.8976
269 HQJ 0.8974
270 5QY 0.8970
271 PO6 0.8968
272 GWM 0.8967
273 X1S 0.8967
274 HY1 0.8966
275 F1A 0.8966
276 SW7 0.8965
277 2LP 0.8965
278 1DQ 0.8964
279 KBB 0.8964
280 PEA 0.8961
281 03V 0.8960
282 3HP 0.8960
283 4FS 0.8959
284 JB5 0.8957
285 K7M 0.8956
286 CMS 0.8956
287 XM0 0.8955
288 OCH 0.8950
289 PEL 0.8949
290 ES5 0.8949
291 AC6 0.8948
292 HDH 0.8948
293 MYJ 0.8947
294 1DJ 0.8947
295 JZ7 0.8946
296 TGX 0.8946
297 45L 0.8942
298 4ZA 0.8942
299 DHS 0.8941
300 R8A 0.8941
301 IF7 0.8940
302 BGC 0.8939
303 2FY 0.8938
304 7A8 0.8937
305 LNR 0.8937
306 HIS 0.8936
307 MAE 0.8935
308 MNN 0.8935
309 AC0 0.8933
310 PIM 0.8932
311 DGJ 0.8931
312 HZP 0.8929
313 2AQ 0.8927
314 5MB 0.8927
315 VGL 0.8926
316 JAE 0.8923
317 CWJ 0.8922
318 MDN 0.8922
319 2HG 0.8922
320 F60 0.8920
321 Q02 0.8920
322 TZE 0.8920
323 0HO 0.8919
324 268 0.8918
325 CXP 0.8918
326 N2I 0.8917
327 PPY 0.8915
328 YCP 0.8914
329 QSB 0.8914
330 OEM 0.8914
331 826 0.8911
332 ANN 0.8911
333 7MU 0.8910
334 2K4 0.8908
335 JYD 0.8905
336 G4D 0.8905
337 14O 0.8904
338 5H1 0.8904
339 GBN 0.8901
340 N4B 0.8901
341 0HN 0.8901
342 069 0.8900
343 36E 0.8898
344 LDU 0.8898
345 GZL 0.8898
346 6AI 0.8898
347 S2G 0.8896
348 WCE 0.8895
349 6JN 0.8895
350 5XC 0.8894
351 MEQ 0.8893
352 GAL 0.8891
353 5HY 0.8891
354 PRO 0.8890
355 5MI 0.8889
356 J0Z 0.8889
357 9FL 0.8888
358 Q88 0.8888
359 3AB 0.8888
360 8WO 0.8886
361 AEG 0.8885
362 JBN 0.8885
363 PRA 0.8884
364 6NI 0.8883
365 HPV 0.8882
366 JZ4 0.8880
367 JZ5 0.8880
368 ZGL 0.8880
369 SIN 0.8879
370 ET2 0.8879
371 GRO 0.8879
372 3V4 0.8878
373 NCT 0.8878
374 SJ5 0.8878
375 BE7 0.8876
376 QSC 0.8876
377 CHB 0.8875
378 3YP 0.8874
379 RIB 0.8874
380 ESP 0.8874
381 OSE 0.8874
382 XX2 0.8874
383 CYX 0.8873
384 POP 0.8873
385 PKU 0.8872
386 DBX 0.8872
387 HYP 0.8871
388 TFB 0.8871
389 HMH 0.8871
390 ITN 0.8868
391 BSX 0.8867
392 RBJ 0.8867
393 JDN 0.8867
394 NMJ 0.8865
395 GLL 0.8863
396 MWP 0.8862
397 ES9 0.8860
398 KVV 0.8860
399 JFJ 0.8859
400 8GC 0.8857
401 QUS 0.8856
402 PIY 0.8856
403 XRG 0.8856
404 SWA 0.8855
405 P7Y 0.8853
406 GBD 0.8851
407 8K2 0.8850
408 TYE 0.8850
409 11S 0.8847
410 SOR 0.8847
411 LT2 0.8841
412 ZZT 0.8841
413 TAG 0.8839
414 1F1 0.8838
415 CN0 0.8838
416 4FA 0.8837
417 98J 0.8835
418 DE5 0.8834
419 FBJ 0.8833
420 HFA 0.8832
421 KOJ 0.8832
422 F9Y 0.8831
423 4WL 0.8829
424 XBT 0.8828
425 J9T 0.8828
426 UY7 0.8827
427 FUD 0.8826
428 CEE 0.8825
429 14J 0.8824
430 24B 0.8823
431 174 0.8822
432 YRL 0.8820
433 DMD 0.8820
434 AX7 0.8818
435 6FZ 0.8817
436 258 0.8817
437 PNZ 0.8817
438 GVG 0.8813
439 2CL 0.8813
440 2F6 0.8811
441 HSM 0.8810
442 3QM 0.8808
443 PRY 0.8808
444 PAE 0.8807
445 FK1 0.8806
446 SKM 0.8806
447 CTL 0.8806
448 D48 0.8804
449 DHR 0.8804
450 270 0.8804
451 DHY 0.8802
452 HIO 0.8802
453 SNE 0.8799
454 NFA 0.8798
455 GIF 0.8798
456 H4N 0.8797
457 NNO 0.8797
458 GCU 0.8794
459 FQI 0.8794
460 51F 0.8794
461 449 0.8793
462 152 0.8793
463 286 0.8792
464 AEF 0.8791
465 PYC 0.8790
466 3A9 0.8788
467 FBU 0.8787
468 3BU 0.8786
469 JBE 0.8786
470 FHB 0.8785
471 TZL 0.8784
472 THE 0.8784
473 6AP 0.8782
474 BZ2 0.8782
475 3PP 0.8781
476 G3E 0.8780
477 AMQ 0.8779
478 XUL 0.8776
479 HQ9 0.8776
480 OMD 0.8776
481 ABN 0.8775
482 3AL 0.8774
483 JLZ 0.8774
484 A2F 0.8774
485 9R5 0.8772
486 3HM 0.8772
487 TIU 0.8771
488 4A3 0.8768
489 5WV 0.8768
490 MSR 0.8765
491 ABV 0.8763
492 EDG 0.8762
493 XYL 0.8761
494 Q03 0.8758
495 4JL 0.8755
496 ICF 0.8754
497 QUZ 0.8752
498 SYM 0.8749
499 AHR 0.8747
500 SYN 0.8746
501 NPY 0.8746
502 CTS 0.8744
503 ESX 0.8744
504 K6H 0.8743
505 KKN 0.8743
506 DX4 0.8742
507 AT3 0.8742
508 6GU 0.8741
509 7HQ 0.8741
510 GUA 0.8740
511 GLO 0.8740
512 P92 0.8738
513 XQ0 0.8737
514 OAF 0.8736
515 MPD 0.8733
516 S0H 0.8733
517 M6W 0.8733
518 2AS 0.8732
519 FBB 0.8731
520 TH7 0.8731
521 8NY 0.8729
522 YH7 0.8729
523 VGD 0.8728
524 IFM 0.8728
525 1WC 0.8728
526 OXQ 0.8727
527 SE2 0.8726
528 SDD 0.8725
529 RBL 0.8724
530 PSJ 0.8724
531 RUJ 0.8721
532 1PT 0.8719
533 AZG 0.8719
534 4XR 0.8718
535 2CK 0.8718
536 FPI 0.8717
537 PYJ 0.8717
538 M4S 0.8717
539 K2T 0.8717
540 PC 0.8714
541 6M9 0.8714
542 Z6J 0.8710
543 AGK 0.8709
544 3C4 0.8709
545 IT2 0.8705
546 ADA 0.8705
547 JBK 0.8705
548 AZA 0.8704
549 C21 0.8701
550 HC4 0.8700
551 HF2 0.8700
552 GLY GLY 0.8699
553 A7W 0.8699
554 9RH 0.8699
555 E5X 0.8699
556 4PN 0.8697
557 CP 0.8697
558 42J 0.8694
559 6TZ 0.8693
560 FOA 0.8693
561 CIZ 0.8692
562 GPF 0.8692
563 LPK 0.8691
564 RJY 0.8688
565 BRT 0.8688
566 ISN 0.8686
567 5VM 0.8682
568 FA3 0.8682
569 CIT 0.8680
570 R2B 0.8679
571 2MI 0.8679
572 ES7 0.8678
573 LNO 0.8677
574 JRB 0.8677
575 MES 0.8675
576 ARW 0.8673
577 TP5 0.8671
578 2CO 0.8671
579 IPM 0.8669
580 DAL DAL 0.8667
581 8ZE 0.8667
582 GAF 0.8664
583 7W4 0.8664
584 JF6 0.8664
585 TIH 0.8661
586 0JD 0.8661
587 MR1 0.8660
588 SOL 0.8659
589 DHI 0.8655
590 4NM 0.8655
591 F69 0.8655
592 264 0.8654
593 R2P 0.8652
594 J5I 0.8651
595 DCO 0.8648
596 ACH 0.8645
597 TTL 0.8640
598 AMC 0.8639
599 KUF 0.8637
600 Z5P 0.8636
601 GLA 0.8636
602 1DU 0.8636
603 273 0.8635
604 DIN 0.8635
605 RUY 0.8631
606 75K 0.8630
607 4LR 0.8625
608 CFA 0.8624
609 HA5 0.8623
610 P22 0.8622
611 DPN 0.8619
612 FLC 0.8615
613 ES0 0.8615
614 JB8 0.8614
615 HMS 0.8614
616 LRH 0.8610
617 S24 0.8609
618 AL0 0.8607
619 JZ1 0.8607
620 FE DB1 0.8603
621 CWM 0.8597
622 LYL 0.8596
623 MTL 0.8596
624 2D0 0.8596
625 PBE 0.8589
626 B3U 0.8589
627 TZF 0.8587
628 MNM 0.8583
629 4JC 0.8583
630 TB6 0.8582
631 HCS 0.8581
632 M6N 0.8580
633 L14 0.8580
634 8EW 0.8574
635 HPP 0.8573
636 5HN 0.8571
637 IFL 0.8570
638 BEA 0.8562
639 X6X 0.8555
640 PY7 0.8554
641 AMH 0.8549
642 KDV 0.8548
643 PH3 0.8543
644 54D 0.8540
645 24W 0.8536
646 BZI 0.8533
647 LZ1 0.8532
648 DMJ 0.8529
649 SN4 0.8527
650 XYH 0.8522
651 ICT 0.8512
652 CH9 0.8511
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
APoc FAQ
Feedback