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Receptor
PDB id Resolution Class Description Source Keywords
1GZF 1.95 Å EC: 2.4.2.- STRUCTURE OF THE CLOSTRIDIUM BOTULINUM C3 EXOENZYME (WILD-TYPE) IN COMPLEX WITH NAD CLOSTRIDIUM BOTULINUM TRANSFERASE ADP-RIBOSYLTRANSFERASE BACTERIAL TOXIN C3 EXOENZYME
Ref.: NAD BINDING INDUCES CONFORMATIONAL CHANGES IN RHO ADP-RIBOSYLATING CLOSTRIDIUM BOTULINUM C3 EXOENZYME J.BIOL.CHEM. V. 277 30950 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP C:1253;
D:1247;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
NAD A:1248;
B:1252;
Valid;
Valid;
none;
none;
Kd = 60 uM
663.425 C21 H27 N7 O14 P2 c1cc(...
NIR C:1252;
Valid;
none;
submit data
242.272 C11 H18 N2 O4 C[C@@...
SO4 A:1249;
B:1253;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GZF 1.95 Å EC: 2.4.2.- STRUCTURE OF THE CLOSTRIDIUM BOTULINUM C3 EXOENZYME (WILD-TYPE) IN COMPLEX WITH NAD CLOSTRIDIUM BOTULINUM TRANSFERASE ADP-RIBOSYLTRANSFERASE BACTERIAL TOXIN C3 EXOENZYME
Ref.: NAD BINDING INDUCES CONFORMATIONAL CHANGES IN RHO ADP-RIBOSYLATING CLOSTRIDIUM BOTULINUM C3 EXOENZYME J.BIOL.CHEM. V. 277 30950 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2C8H Kd = 75 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2C8A - NCA C6 H6 N2 O c1cc(cnc1)....
3 1GZF Kd = 60 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 2C8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2C8H Kd = 75 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2C8A - NCA C6 H6 N2 O c1cc(cnc1)....
3 1GZF Kd = 60 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 2C8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1OJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2C8H Kd = 75 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2C8A - NCA C6 H6 N2 O c1cc(cnc1)....
4 1GZF Kd = 60 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 2C8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADP; Similar ligands found: 452
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 HEJ 0.9 1
3 ATP 0.9 1
4 A2D 0.895522 0.971831
5 5FA 0.887324 1
6 AQP 0.887324 1
7 AP5 0.884058 0.971831
8 B4P 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 SAP 0.8 0.945946
22 AGS 0.8 0.945946
23 AD9 0.8 0.972222
24 ADX 0.783784 0.873418
25 CA0 0.783784 0.945205
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 ABM 0.763889 0.917808
30 APC 0.763158 0.958904
31 PRX 0.763158 0.893333
32 ATF 0.759494 0.958904
33 A22 0.753086 0.985915
34 AP2 0.743243 0.958904
35 A12 0.743243 0.958904
36 SRA 0.736111 0.918919
37 ADQ 0.73494 0.945205
38 25L 0.732558 0.985915
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 A3R 0.714286 0.907895
44 ATR 0.708861 0.971429
45 ADP PO3 0.708861 0.943662
46 PAP 0.708861 0.985714
47 SRP 0.707317 0.906667
48 7D3 0.706667 0.905405
49 25A 0.702381 0.971831
50 9X8 0.697674 0.92
51 OAD 0.697674 0.945205
52 RBY 0.6875 0.932432
53 ADV 0.6875 0.932432
54 00A 0.686047 0.883117
55 OOB 0.682353 0.931507
56 5SV 0.682353 0.848101
57 8QN 0.682353 0.931507
58 3OD 0.681818 0.945205
59 BIS 0.681818 0.933333
60 ALF ADP 0.674699 0.87013
61 ADP ALF 0.674699 0.87013
62 AMO 0.674419 0.932432
63 4AD 0.674419 0.92
64 PAJ 0.674419 0.884615
65 GAP 0.670732 0.893333
66 MAP 0.670588 0.945946
67 AHX 0.666667 0.896104
68 VO4 ADP 0.666667 0.931507
69 DLL 0.666667 0.931507
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 LMS 0.653333 0.82716
75 LAD 0.651685 0.860759
76 WAQ 0.651685 0.883117
77 B5V 0.651685 0.906667
78 PR8 0.651685 0.85
79 ITT 0.65 0.943662
80 7D4 0.65 0.905405
81 G5P 0.648936 0.921053
82 XYA 0.647059 0.84507
83 ADN 0.647059 0.84507
84 RAB 0.647059 0.84507
85 1ZZ 0.644444 0.839506
86 ME8 0.644444 0.839506
87 FYA 0.644444 0.905405
88 NB8 0.644444 0.896104
89 TXA 0.644444 0.932432
90 6AD 0.642857 0.909091
91 ADP BMA 0.640449 0.918919
92 G3A 0.638298 0.921053
93 DAL AMP 0.632184 0.905405
94 AFH 0.631579 0.884615
95 9SN 0.630435 0.871795
96 9ZA 0.625 0.907895
97 DQV 0.625 0.958333
98 9ZD 0.625 0.907895
99 GTA 0.625 0.886076
100 YAP 0.623656 0.894737
101 B5M 0.623656 0.894737
102 FA5 0.623656 0.906667
103 B5Y 0.623656 0.894737
104 UP5 0.622449 0.92
105 HFD 0.619048 0.945946
106 XAH 0.617021 0.839506
107 AV2 0.616279 0.917808
108 AOC 0.615385 0.821918
109 48N 0.612245 0.896104
110 4UV 0.610526 0.894737
111 6V0 0.606061 0.896104
112 NAI 0.606061 0.907895
113 DND 0.606061 0.932432
114 NAX 0.606061 0.873418
115 NXX 0.606061 0.932432
116 TXD 0.606061 0.907895
117 5N5 0.605634 0.819444
118 5AS 0.604938 0.77907
119 A4P 0.60396 0.843373
120 DAT 0.60241 0.905405
121 A2R 0.602273 0.985915
122 TXE 0.6 0.907895
123 OMR 0.6 0.851852
124 4UU 0.597938 0.894737
125 GA7 0.597938 0.906667
126 A A 0.597826 0.944444
127 A4D 0.597222 0.819444
128 5CD 0.597222 0.805556
129 AP0 0.594059 0.896104
130 4TC 0.594059 0.896104
131 A3P 0.592593 0.971429
132 T5A 0.592233 0.841463
133 139 0.592233 0.873418
134 7D5 0.592105 0.878378
135 ATP A A A 0.589474 0.930556
136 LAQ 0.585859 0.839506
137 MYR AMP 0.585106 0.817073
138 F2R 0.580952 0.864198
139 YLP 0.58 0.819277
140 UPA 0.578431 0.907895
141 7DD 0.578313 0.985714
142 3AM 0.576923 0.929577
143 ADJ 0.576923 0.851852
144 COD 0.575472 0.811765
145 NAD 0.575472 0.931507
146 3AT 0.574713 0.971831
147 JB6 0.574468 0.883117
148 4UW 0.574257 0.860759
149 EP4 0.573333 0.753247
150 A2P 0.573171 0.957143
151 CNA 0.571429 0.932432
152 TYM 0.568627 0.906667
153 PPS 0.568182 0.873418
154 DTA 0.565789 0.786667
155 M2T 0.565789 0.734177
156 AR6 AR6 0.565657 0.917808
157 A3D 0.564815 0.918919
158 80F 0.564815 0.841463
159 3DH 0.564103 0.773333
160 G5A 0.563218 0.77907
161 YLB 0.563107 0.819277
162 YLC 0.563107 0.839506
163 AMP DBH 0.561224 0.893333
164 TYR AMP 0.561224 0.87013
165 MTA 0.558442 0.773333
166 DTP 0.556818 0.905405
167 AHZ 0.554455 0.817073
168 NA7 0.553191 0.958904
169 IOT 0.552381 0.831325
170 ZAS 0.55 0.766234
171 7MD 0.55 0.8625
172 ARG AMP 0.55 0.829268
173 IMO 0.548781 0.929577
174 YLA 0.54717 0.819277
175 NAE 0.544643 0.894737
176 TAD 0.544554 0.884615
177 A5A 0.544444 0.807229
178 2AM 0.544304 0.943662
179 TSB 0.543478 0.819277
180 6RE 0.54321 0.759494
181 AYB 0.542056 0.809524
182 NAQ 0.539823 0.871795
183 V3L 0.539326 0.971831
184 SSA 0.538462 0.8
185 AF3 ADP 3PG 0.538462 0.8375
186 ZID 0.535088 0.918919
187 LPA AMP 0.533981 0.817073
188 52H 0.532609 0.77907
189 VMS 0.532609 0.788235
190 54H 0.532609 0.788235
191 BTX 0.53211 0.841463
192 A3N 0.53012 0.786667
193 J7C 0.53012 0.769231
194 5X8 0.528736 0.763158
195 BT5 0.527273 0.831325
196 8X1 0.526882 0.752809
197 5CA 0.526882 0.8
198 53H 0.526882 0.77907
199 ARU 0.526316 0.860759
200 EAD 0.525862 0.873418
201 RGT 0.525253 0.958904
202 OVE 0.52439 0.905405
203 S4M 0.52381 0.666667
204 7DT 0.522727 0.985714
205 GDP 0.522222 0.92
206 DDS 0.522222 0.878378
207 AVV 0.521277 0.896104
208 NDE 0.521008 0.932432
209 7MC 0.518868 0.841463
210 DSH 0.518072 0.725
211 MAO 0.517647 0.759036
212 NSS 0.515789 0.8
213 DSZ 0.515789 0.8
214 LSS 0.515789 0.761364
215 P5A 0.515464 0.744444
216 DZD 0.513514 0.884615
217 NVA LMS 0.510417 0.752809
218 9K8 0.510204 0.714286
219 12D 0.509615 0.785714
220 M24 0.508772 0.85
221 YLY 0.508772 0.809524
222 P1H 0.508333 0.851852
223 5AD 0.506849 0.746479
224 GJV 0.505882 0.75
225 LEU LMS 0.505155 0.752809
226 AMP NAD 0.504505 0.905405
227 4TA 0.504505 0.807229
228 G A A A 0.504505 0.871795
229 NAJ PZO 0.504425 0.848101
230 GSU 0.5 0.77907
231 128 0.5 0.776471
232 KAA 0.5 0.752809
233 71V 0.5 0.907895
234 A3G 0.5 0.8
235 NDC 0.5 0.871795
236 7D7 0.5 0.743243
237 N0B 0.495726 0.819277
238 NJP 0.495495 0.945946
239 ODP 0.495495 0.909091
240 2SA 0.494624 0.932432
241 6C6 0.494505 0.881579
242 SFG 0.494382 0.75
243 0WD 0.491071 0.921053
244 YSA 0.490196 0.77907
245 PO4 PO4 A A A A PO4 0.489796 0.902778
246 SAM 0.48913 0.690476
247 6IA 0.48913 0.8375
248 A7D 0.488636 0.776316
249 6FA 0.488 0.841463
250 FB0 0.487805 0.804598
251 NAJ PYZ 0.487179 0.807229
252 A5D 0.483516 0.786667
253 IDP 0.483516 0.918919
254 SA8 0.483516 0.707317
255 PGS 0.483146 0.883117
256 MHZ 0.483146 0.697674
257 DA 0.482353 0.878378
258 D5M 0.482353 0.878378
259 NEC 0.482353 0.746667
260 NIA 0.481928 0.822785
261 Y3J 0.480519 0.726027
262 8PZ 0.480392 0.8
263 FAD 0.480315 0.851852
264 FAS 0.480315 0.851852
265 FDA 0.48 0.833333
266 N6P 0.479592 0.915493
267 GGZ 0.479167 0.825
268 U A 0.478261 0.907895
269 SAH 0.478261 0.74359
270 SAI 0.478261 0.734177
271 A G 0.477876 0.883117
272 NPW 0.477477 0.886076
273 NDP 0.477477 0.921053
274 AAM 0.476744 0.971429
275 C2R 0.47561 0.90411
276 AMZ 0.47561 0.916667
277 A A A 0.474747 0.905405
278 GTP 0.473684 0.92
279 U A G G 0.473684 0.883117
280 SMM 0.473684 0.686047
281 NZQ 0.473214 0.909091
282 TXP 0.473214 0.921053
283 A3S 0.47191 0.810811
284 SFD 0.46875 0.734043
285 AIR 0.468354 0.901408
286 AAT 0.468085 0.707317
287 EEM 0.468085 0.690476
288 J7V 0.466667 0.833333
289 Z5A 0.466667 0.77907
290 7C5 0.466667 0.818182
291 62F 0.465649 0.8625
292 HDV 0.463158 0.893333
293 FAY 0.462121 0.8625
294 A3T 0.461538 0.821918
295 ETB 0.461538 0.833333
296 DCA 0.461538 0.823529
297 A6D 0.46 0.722892
298 A U 0.459459 0.87013
299 GEK 0.459184 0.7375
300 6K6 0.459184 0.930556
301 RFL 0.458647 0.821429
302 NAP 0.458333 0.945205
303 S7M 0.458333 0.690476
304 4YB 0.457944 0.761364
305 WSA 0.454545 0.788235
306 TAP 0.454545 0.907895
307 FNK 0.454545 0.804598
308 COA 0.453782 0.823529
309 0T1 0.453782 0.823529
310 101 0.453488 0.878378
311 XNP 0.452174 0.873418
312 NA0 0.45082 0.932432
313 7RP 0.448276 0.928571
314 GP3 0.446809 0.921053
315 TM1 0.446602 0.77381
316 APU 0.446429 0.894737
317 PUA 0.445378 0.884615
318 V1N 0.443396 0.917808
319 7RA 0.443182 0.957747
320 COS 0.442623 0.804598
321 AMX 0.442623 0.833333
322 30N 0.442623 0.752688
323 CAO 0.442623 0.795455
324 QQY 0.44186 0.815789
325 ACK 0.44186 0.861111
326 649 0.441441 0.744444
327 0UM 0.44 0.698795
328 NHD 0.439655 0.905405
329 CMX 0.439024 0.823529
330 SCO 0.439024 0.823529
331 GCP 0.438776 0.896104
332 8BR 0.438202 0.906667
333 GNH 0.4375 0.907895
334 8Q2 0.4375 0.772727
335 3AD 0.4375 0.805556
336 NVA 2AD 0.43617 0.759494
337 62X 0.435644 0.666667
338 FCX 0.435484 0.795455
339 ACO 0.435484 0.795455
340 FAM 0.435484 0.804598
341 9JJ 0.434783 0.8625
342 GNP 0.434343 0.896104
343 9GM 0.434343 0.896104
344 NMX 0.433071 0.76087
345 MGP 0.43299 0.884615
346 26A 0.432099 0.763158
347 HAX 0.432 0.804598
348 K15 0.431373 0.682353
349 DG1 0.430894 0.921053
350 1DG 0.430894 0.921053
351 QQX 0.430233 0.805195
352 2VA 0.430108 0.8
353 S8M 0.43 0.759494
354 2MC 0.429688 0.769231
355 6G0 0.428571 0.884615
356 P5F 0.428571 0.823529
357 FYN 0.428571 0.823529
358 3KK 0.428571 0.804598
359 A C A C 0.428571 0.848101
360 7L1 0.427419 0.795455
361 FAI 0.426966 0.916667
362 RMB 0.426966 0.873239
363 AS 0.426966 0.833333
364 1RB 0.425287 0.885714
365 CA6 0.425197 0.729167
366 SOP 0.425197 0.804598
367 OXK 0.425197 0.804598
368 MCD 0.425197 0.804598
369 COK 0.425197 0.804598
370 G1R 0.424242 0.907895
371 SXZ 0.423077 0.710843
372 CC5 0.423077 0.816901
373 F2N 0.422535 0.813953
374 EO7 0.422222 0.788235
375 ANZ 0.422018 0.8
376 1VU 0.421875 0.795455
377 CMC 0.421875 0.804598
378 CO6 0.421875 0.804598
379 ZDA 0.421053 0.864865
380 GKE 0.420561 0.884615
381 GDC 0.420561 0.884615
382 GDD 0.420561 0.884615
383 NFD 0.420168 0.883117
384 GSP 0.42 0.873418
385 D3Y 0.42 0.789474
386 MC4 0.419847 0.76087
387 3D1 0.419753 0.773333
388 3L1 0.419753 0.773333
389 FA9 0.41958 0.864198
390 5GP 0.419355 0.906667
391 G 0.419355 0.906667
392 KB1 0.419048 0.698795
393 CAJ 0.418605 0.804598
394 SCD 0.418605 0.823529
395 CMP 0.417582 0.901408
396 2BA 0.417582 0.915493
397 SO8 0.416667 0.789474
398 VRT 0.416667 0.769231
399 N01 0.416667 0.905405
400 IVC 0.415385 0.813953
401 1HE 0.415385 0.786517
402 A1S 0.415385 0.804598
403 BCO 0.415385 0.804598
404 3HC 0.415385 0.813953
405 MLC 0.415385 0.804598
406 NMN AMP PO4 0.415254 0.87013
407 2FA 0.414634 0.813333
408 MGO 0.414141 0.860759
409 3NZ 0.413462 0.782051
410 COO 0.412214 0.804598
411 MCA 0.412214 0.795455
412 YE1 0.412214 0.813953
413 CAA 0.412214 0.813953
414 GAV 0.411765 0.884615
415 PRT 0.411215 0.931507
416 JLN 0.411111 0.890411
417 P2P 0.411111 0.902778
418 ZZB 0.410256 0.77381
419 SP1 0.409091 0.842105
420 RP1 0.409091 0.842105
421 2CP 0.409091 0.795455
422 SCA 0.409091 0.804598
423 103 0.409091 0.837838
424 PAX 0.408 0.829268
425 FAD NBT 0.407143 0.75
426 COW 0.406015 0.795455
427 3CP 0.406015 0.804598
428 IRC 0.406015 0.813953
429 BYC 0.406015 0.804598
430 CA8 0.406015 0.729167
431 1GZ 0.406015 0.795455
432 COF 0.406015 0.786517
433 HGG 0.406015 0.804598
434 2KQ 0.406015 0.786517
435 G2P 0.405941 0.884615
436 SLU 0.404959 0.770115
437 U A C C 0.404959 0.858974
438 RBZ 0.404494 0.849315
439 1CZ 0.404412 0.795455
440 FAQ 0.402985 0.804598
441 BCA 0.402985 0.795455
442 4CA 0.402985 0.795455
443 MTP 0.402439 0.730769
444 8OD 0.402062 0.945205
445 CO7 0.401515 0.804598
446 GRA 0.4 0.804598
447 G2R 0.4 0.884615
448 ENQ 0.4 0.916667
449 CNV FAD 0.4 0.8
450 GMV 0.4 0.896104
451 HXC 0.4 0.786517
452 HF7 0.4 0.893333
Ligand no: 2; Ligand: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
Ligand no: 3; Ligand: NIR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NIR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GZF; Ligand: ADP; Similar sites found with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 1gzf.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1WLJ U5P None
2 1SBR VIB None
3 5YSI NCA 1.31579
4 1H5R THM 1.4218
5 5LX6 78P 1.57068
6 1QKQ MAN 2.11268
7 6EK3 OUL 2.36967
8 3H2K BOG 2.36967
9 4NYT PC 2.36967
10 4LOC OXM 2.36967
11 2F6U CIT 2.36967
12 5ZJ5 NAI 2.46914
13 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.8436
14 3QPB URA 2.8436
15 6F4W FMC 2.8436
16 4PJT 2YQ 3.79147
17 4YJK URA 3.79147
18 4RF7 ARG 3.79147
19 6BHV DQV 3.79147
20 3LGS ADE 3.79147
21 5LYH 7B8 4.14508
22 4GV4 MEJ 4.2654
23 4U8P FDA 4.2654
24 4U8P UDP 4.2654
25 5OPM DTP 4.2654
26 5O0B 9FE 4.32099
27 3KJD 78P 4.73934
28 3IT7 TLA 4.94506
29 4Z9D NAD 5.14286
30 4BUY F37 5.21327
31 1TOX NAD 5.21327
32 3I7V B4P 5.22388
33 4J3L AJ5 5.2381
34 5W75 SUC 5.6872
35 1DTP APU 5.78947
36 3Q9O NAD 6.16114
37 1NW4 IMH 6.16114
38 1USF NAP 6.17978
39 2P4T NAP 6.45161
40 5KGS 6SR 6.63507
41 2RCU BUJ 6.63507
42 1MJT ITU 6.63507
43 1G51 AMP 6.63507
44 3E7S AT2 7.109
45 5OSW DIU 7.109
46 6GN6 MAL 7.109
47 5TPV TYD 7.18954
48 1ZQ5 NAP 7.58294
49 1ZQ5 E04 7.58294
50 5NE2 DGL 8.53081
51 3KL3 GCU 9.00474
52 3U7Q HCA 9.00474
53 3ESS 18N 9.95261
54 1QH8 HCA 9.95261
55 2Z3U CRR 10.4265
56 4MSG 2C6 12.7962
57 2HBL AMP 12.7962
58 2A5F NAD 12.9534
59 3B82 NAD 15.942
60 1XK9 P34 16.1137
61 5EWK P34 16.5
62 1OG1 TAD 17.5355
63 4OGQ 7PH 19.3548
64 4YC0 5OF 19.4313
65 5NWD 9C8 22.449
66 5H04 NAI 42.654
67 4H03 NAD 44.0758
68 2WN6 NDP 45.4976
Pocket No.: 2; Query (leader) PDB : 1GZF; Ligand: NIR; Similar sites found with APoc: 155
This union binding pocket(no: 2) in the query (biounit: 1gzf.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1SBR VIB None
2 1ODJ GMP None
3 3LF0 ATP None
4 5IXG OTP 1.18343
5 5YSI NCA 1.31579
6 1V2X SAM 1.54639
7 5LX6 78P 1.57068
8 2J9D AMP 1.68067
9 5N0O SAM 1.89573
10 6EK3 OUL 2.36967
11 1QD1 FON 2.36967
12 4TXJ THM 2.36967
13 2YVK MRU 2.36967
14 4ASJ N6A 2.36967
15 2A8Y MTA 2.36967
16 5ZJ5 NAI 2.46914
17 2H29 DND 2.6455
18 5WB6 9ZM 2.8436
19 5Q0F 9FA 2.8436
20 3UOY NAP 2.8436
21 3UOY FAD 2.8436
22 3QPB URA 2.8436
23 4B2D FBP 2.8436
24 1R37 NAD 2.8436
25 6F3M NAD 2.8436
26 5HW4 SAM 2.8436
27 3T4L ZEA 2.8436
28 6F4W FMC 2.8436
29 3GZ9 D32 3.31754
30 4WKB TDI 3.31754
31 1VJY 460 3.31754
32 2O4C NAD 3.31754
33 5JGA 6KC 3.31754
34 1LLU NAD 3.31754
35 4WKC BIG 3.31754
36 5MQ6 NDP 3.31754
37 3P0F BAU 3.31754
38 2VOS ADP 3.31754
39 3L9W AMP 3.31754
40 4X6I 3Y1 3.31754
41 6BHV DQV 3.79147
42 4PJT 2YQ 3.79147
43 4YJK URA 3.79147
44 3LGS ADE 3.79147
45 3LGS SAH 3.79147
46 6AYU MLI 3.79147
47 4RF7 ARG 3.79147
48 4TWP AXI 3.79147
49 2P3T 993 3.79147
50 4IP7 FBP 3.79147
51 4O9S 2RY 3.79147
52 4R81 FMN 3.8835
53 5LYH 7B8 4.14508
54 4GV4 MEJ 4.2654
55 4B2Z P5S 4.2654
56 2E5A LAQ 4.2654
57 1UTJ ABN 4.2654
58 1HXD BTN 4.2654
59 3PP0 03Q 4.2654
60 5O0B 9FE 4.32099
61 1PNO NAP 4.44444
62 3KJD 78P 4.73934
63 4XT8 NAP 4.73934
64 4XT8 TMQ 4.73934
65 5TE1 7A2 4.73934
66 4Z9D NAD 5.14286
67 1EFY BZC 5.21327
68 4BUY F37 5.21327
69 2ART LPA AMP 5.21327
70 1M15 ARG 5.21327
71 1M15 ADP 5.21327
72 2ORO 228 5.21327
73 5LKC FUC GLA A2G 5.21327
74 1TOX NAD 5.21327
75 4J3L AJ5 5.2381
76 3KP6 SAL 5.29801
77 4QAR ADE 5.47264
78 5W75 SUC 5.6872
79 2GMH FAD 5.6872
80 6FK3 PPI 5.6872
81 1SL3 170 5.6872
82 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 5.6872
83 1GJC 130 5.6872
84 1D9I 00P 5.6872
85 4BG4 ADP 5.6872
86 3ZG6 APR 5.6872
87 4Z87 5GP 5.6872
88 3EFV NAD 5.6872
89 5HES 032 5.6872
90 2BOS GLA GAL 5.88235
91 2XYA 7L4 6.04396
92 3Q9O NAD 6.16114
93 6BC3 COA 6.16114
94 6BC3 SIS 6.16114
95 1NW4 IMH 6.16114
96 1T90 NAD 6.16114
97 1USF NAP 6.17978
98 4K2G 1OQ 6.47059
99 3EM0 CHD 6.52174
100 4KBA 1QM 6.63507
101 1DKF BMS 6.63507
102 5W4W 9WG 6.63507
103 4R3U 3HC 6.63507
104 4R3U 3KK 6.63507
105 3E7S AT2 7.109
106 6MJF SAH 7.109
107 6GEW SAH 7.109
108 6GEW SFG 7.109
109 2X2M X2M 7.109
110 2VH6 GSV 7.46269
111 5F7Y GLC GAL NAG GAL FUC A2G 7.5
112 4JK3 NAD 8.53081
113 3KL3 GCU 9.00474
114 3KVY URA 9.47867
115 3ESS 18N 9.95261
116 5L2Z 70C 9.95261
117 6EJI UD2 9.95261
118 3EUF BAU 9.95261
119 1OPK P16 10.4265
120 5H68 AGS 10.4265
121 3BL6 FMC 10.8696
122 1ZOS MTM 10.9005
123 4BMX ADE 10.9005
124 4WOE ADP 11.3744
125 4R2M ANP 11.3924
126 1JGT APC 11.8483
127 1JGT CMA 11.8483
128 1O94 AMP 12.3223
129 4MSG 2C6 12.7962
130 2A5F NAD 12.9534
131 3HBF UDP 13.2701
132 3HBF MYC 13.2701
133 4PAB THG 13.2701
134 1PQ7 ARG 13.7441
135 4NOS ITU 13.7441
136 2F3R G5P 14.0097
137 1PVC ILE SER GLU VAL 14.7059
138 3B82 NAD 15.942
139 1XK9 P34 16.1137
140 5EWK P34 16.5
141 4J75 TYM 16.5877
142 1OG1 TAD 17.5355
143 4FFS BIG 17.5355
144 1C1X HFA 18.4834
145 4YC0 5OF 19.4313
146 2EC9 24X 20
147 1A2C 34H LEU PRJ OAR 22.2222
148 5LY1 PPI 22.2749
149 5NWD 9C8 22.449
150 2GOO NDG 26.4706
151 4AX9 N5N 28.5714
152 1EB1 ZAL PRO MMO 29.6296
153 5H04 NAI 42.654
154 4H03 NAD 44.0758
155 2WN6 NDP 45.4976
Pocket No.: 3; Query (leader) PDB : 1GZF; Ligand: NAD; Similar sites found with APoc: 63
This union binding pocket(no: 3) in the query (biounit: 1gzf.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1WLJ U5P None
2 1SBR VIB None
3 5YSI NCA 1.31579
4 5LX6 78P 1.57068
5 1QKQ MAN 2.11268
6 6EK3 OUL 2.36967
7 4NYT PC 2.36967
8 5ZJ5 NAI 2.46914
9 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.8436
10 1VJ7 GPX 2.8436
11 3QPB URA 2.8436
12 6F4W FMC 2.8436
13 4ZH7 FUC GAL NAG GAL FUC 2.8436
14 4NTO 1PW 2.89855
15 1KKR 2AS 3.31754
16 4B5W PYR 3.31754
17 1DY4 SNP 3.31754
18 4YJK URA 3.79147
19 6BHV DQV 3.79147
20 4RF7 ARG 3.79147
21 4PJT 2YQ 3.79147
22 5D3X 4IP 3.79147
23 3LGS ADE 3.79147
24 5LYH 7B8 4.14508
25 4GV4 MEJ 4.2654
26 4U8P FDA 4.2654
27 3KJD 78P 4.73934
28 1NXJ GLV 4.73934
29 3IT7 TLA 4.94506
30 4Z9D NAD 5.14286
31 1TOX NAD 5.21327
32 4BUY F37 5.21327
33 5LKC FUC GLA A2G 5.21327
34 3I7V B4P 5.22388
35 4J3L AJ5 5.2381
36 5W75 SUC 5.6872
37 1DTP APU 5.78947
38 2BOS GLA GAL GLC 5.88235
39 2BOS GLA GAL 5.88235
40 3Q9O NAD 6.16114
41 1NW4 IMH 6.16114
42 1USF NAP 6.17978
43 2P4T NAP 6.45161
44 1MJT ITU 6.63507
45 3E7S AT2 7.109
46 5OSW DIU 7.109
47 2W68 SIA GAL BGC 8.20513
48 3KVY URA 9.47867
49 3ESS 18N 9.95261
50 2Z3U CRR 10.4265
51 4MSG 2C6 12.7962
52 2HBL AMP 12.7962
53 2A5F NAD 12.9534
54 3B82 NAD 15.942
55 1XK9 P34 16.1137
56 5EWK P34 16.5
57 1OG1 TAD 17.5355
58 4YC0 5OF 19.4313
59 5LY1 PPI 22.2749
60 5NWD 9C8 22.449
61 5H04 NAI 42.654
62 4H03 NAD 44.0758
63 2WN6 NDP 45.4976
Pocket No.: 4; Query (leader) PDB : 1GZF; Ligand: ADP; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 1gzf.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2CYB TYR 2.8436
2 4H8N NDP 3.31754
3 1COY FAD 3.79147
4 6A46 DCM 4.2654
5 1NXJ GLV 4.73934
6 4GK9 MAN BMA MAN MAN MAN 6.63507
7 5F7U GLC GLC 7.58294
8 2XG5 EC5 7.58294
9 2XG5 EC2 7.58294
10 4F8L AES 7.58621
11 1O6B ADP 7.69231
12 3WG6 NDP 9.47867
13 1K4M NAD 11.3744
14 5LY1 PPI 22.2749
Pocket No.: 5; Query (leader) PDB : 1GZF; Ligand: NAD; Similar sites found with APoc: 28
This union binding pocket(no: 5) in the query (biounit: 1gzf.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4JCA CIT None
2 4LOC OXM 2.36967
3 2F6U CIT 2.36967
4 4RDN 6MD 2.39521
5 3FXU TSU 2.8436
6 1U25 IHS 2.8436
7 2QQC AG2 3.77358
8 1COY FAD 3.79147
9 1EFY BZC 5.21327
10 1N13 AG2 5.76923
11 2XYA 7L4 6.04396
12 3G2Y GF4 6.16114
13 3WXL ADP 6.63507
14 2W3L DRO 6.94444
15 3U40 ADN 7.109
16 5NE2 DGL 8.53081
17 2UW1 GVM 8.53081
18 3U7Q HCA 9.00474
19 3KL3 GCU 9.00474
20 1RV0 NDG 9.375
21 1VKF CIT 9.57447
22 2BHZ MAL 10.9005
23 4NOS ITU 13.7441
24 4K30 NLG 13.75
25 4URG C2E 14.9701
26 1PIG BGC 16.5877
27 4OGQ 7PH 19.3548
28 1NU4 MLA 31.9588
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