Receptor
PDB id Resolution Class Description Source Keywords
4YC0 1.5 Å EC: 2.4.2.31 CRYSTAL STRUCTURE OF ADP-RIBOSYLTRANSFERASE VIS IN COMPLEX W INHIBITOR VIBRIO SPLENDIDUS INHIBITOR TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: CHARACTERIZATION OF VIS TOXIN, A NOVEL ADP-RIBOSYLTRANSFERASE FROM VIBRIO SPLENDIDUS. BIOCHEMISTRY V. 54 5920 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5OF A:301;
 Valid;
 none;
 Ki = 74 uM
204.182 C10 H8 N2 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YC0 1.5 Å EC: 2.4.2.31 CRYSTAL STRUCTURE OF ADP-RIBOSYLTRANSFERASE VIS IN COMPLEX W INHIBITOR VIBRIO SPLENDIDUS INHIBITOR TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: CHARACTERIZATION OF VIS TOXIN, A NOVEL ADP-RIBOSYLTRANSFERASE FROM VIBRIO SPLENDIDUS. BIOCHEMISTRY V. 54 5920 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XZJ Kd = 95 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4YC0 Ki = 74 uM 5OF C10 H8 N2 O3 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XZJ Kd = 95 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4YC0 Ki = 74 uM 5OF C10 H8 N2 O3 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XZJ Kd = 95 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4YC0 Ki = 74 uM 5OF C10 H8 N2 O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5OF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5OF 1 1
2 495 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 5OF; Similar ligands found: 581
No: Ligand Similarity coefficient
1 NLA 0.9690
2 IBM 0.9522
3 57O 0.9508
4 L21 0.9478
5 FXH 0.9476
6 M3Q 0.9455
7 QMS 0.9426
8 790 0.9425
9 9KH 0.9421
10 6DP 0.9405
11 BK9 0.9405
12 8GK 0.9387
13 T6Z 0.9378
14 IAC 0.9344
15 OSB 0.9325
16 6HP 0.9318
17 8XQ 0.9303
18 O2Y 0.9302
19 TSR 0.9301
20 KYA 0.9297
21 KED 0.9288
22 4ME 0.9277
23 3N4 0.9264
24 TQU 0.9260
25 C9E 0.9256
26 NPA 0.9240
27 AIN 0.9237
28 TRF 0.9235
29 HNQ 0.9232
30 7I2 0.9230
31 EYA 0.9226
32 7M6 0.9223
33 IOS 0.9219
34 LDR 0.9212
35 5PX 0.9200
36 JR2 0.9194
37 9F8 0.9192
38 6VD 0.9190
39 VYM 0.9188
40 9AP 0.9185
41 96R 0.9185
42 G1P 0.9184
43 NVU 0.9181
44 28S 0.9177
45 4KL 0.9175
46 MUR 0.9173
47 2J9 0.9170
48 3C2 0.9155
49 92P 0.9153
50 1X8 0.9152
51 7VS 0.9145
52 M0Q 0.9137
53 MHK 0.9135
54 GC2 0.9135
55 5WU 0.9124
56 5WN 0.9118
57 61M 0.9115
58 MQB 0.9111
59 W8G 0.9111
60 LP8 0.9110
61 61O 0.9110
62 ZON 0.9109
63 I6G 0.9109
64 8NX 0.9105
65 67Y 0.9101
66 SRO 0.9101
67 6J9 0.9100
68 AEH 0.9097
69 M0W 0.9096
70 54X 0.9093
71 NBG 0.9092
72 BPU 0.9091
73 9BF 0.9083
74 ALN 0.9079
75 3B4 0.9079
76 K3Q 0.9077
77 LIP 0.9076
78 B61 0.9075
79 EYM 0.9072
80 EOL 0.9072
81 E7R 0.9067
82 1QP 0.9066
83 7FF 0.9064
84 OX2 0.9064
85 4OG 0.9063
86 7CT 0.9056
87 DNF 0.9055
88 1X7 0.9050
89 2CZ 0.9048
90 AY4 0.9045
91 NAG 0.9045
92 B4O 0.9043
93 2LY 0.9042
94 QPR 0.9042
95 0LH 0.9042
96 3RI 0.9042
97 30G 0.9036
98 UAN 0.9034
99 512 0.9034
100 TNX 0.9034
101 S3P 0.9034
102 5NS 0.9031
103 SG2 0.9030
104 55D 0.9030
105 M5H 0.9030
106 CPW 0.9027
107 XFE 0.9026
108 KFH 0.9025
109 TRP 0.9021
110 HLZ 0.9020
111 M4E 0.9018
112 DNC 0.9016
113 3Y7 0.9014
114 PVK 0.9014
115 OUB 0.9014
116 BB4 0.9014
117 PVQ 0.9013
118 AX3 0.9013
119 8WZ 0.9011
120 GNV 0.9009
121 SQP 0.9008
122 CGW 0.9007
123 ZME 0.9003
124 APS 0.9003
125 C2Y 0.9003
126 3R6 0.9003
127 LZ2 0.9003
128 CKA 0.9002
129 60Q 0.9000
130 NOK 0.8998
131 NDG 0.8997
132 O2A 0.8994
133 UFO 0.8992
134 HPT 0.8991
135 9GP 0.8990
136 67X 0.8989
137 DNA 0.8988
138 IOP 0.8984
139 M1H 0.8983
140 5VJ 0.8983
141 2JK 0.8981
142 I59 0.8980
143 F5C 0.8979
144 49N 0.8979
145 2ZQ 0.8978
146 PLP 0.8976
147 GCB 0.8973
148 EV3 0.8970
149 9E3 0.8969
150 HJB 0.8969
151 7ZE 0.8969
152 SYA 0.8967
153 5V7 0.8966
154 7MX 0.8964
155 M4B 0.8963
156 GDL 0.8960
157 C0W 0.8960
158 LGC 0.8959
159 XEN 0.8957
160 0FK 0.8956
161 TXW 0.8952
162 MNP 0.8952
163 HBO 0.8950
164 JTH 0.8949
165 9UL 0.8948
166 RD4 0.8947
167 FUZ 0.8945
168 NCV 0.8945
169 ONZ 0.8942
170 K68 0.8941
171 BGC 0.8940
172 2SX 0.8938
173 R9Y 0.8938
174 AKD 0.8938
175 I4D 0.8937
176 ZZ8 0.8937
177 TSS 0.8936
178 JP2 0.8936
179 2GQ 0.8936
180 GCU 0.8936
181 AJD 0.8934
182 VXX 0.8930
183 GLC 0.8929
184 FWB 0.8927
185 MZM 0.8924
186 9ZE 0.8924
187 G6P 0.8924
188 OKM 0.8922
189 CG8 0.8920
190 8W9 0.8920
191 BDP 0.8919
192 CR1 0.8919
193 PEY 0.8919
194 MIG 0.8918
195 HHT 0.8916
196 15N 0.8915
197 GC3 0.8914
198 M02 0.8912
199 EXL 0.8912
200 FLV 0.8912
201 KLK 0.8911
202 YTX 0.8909
203 5WT 0.8907
204 HLD 0.8907
205 YO5 0.8906
206 9UG 0.8905
207 PDC 0.8902
208 2KU 0.8901
209 ITW 0.8900
210 M1E 0.8898
211 68A 0.8897
212 NGT 0.8897
213 CX4 0.8896
214 RVE 0.8896
215 L7T 0.8895
216 JKZ 0.8892
217 5WY 0.8890
218 DRG 0.8890
219 2D3 0.8888
220 5JT 0.8885
221 3AK 0.8883
222 OA3 0.8881
223 HA6 0.8881
224 DXK 0.8880
225 VM1 0.8878
226 X0W 0.8877
227 NTZ 0.8875
228 GAL 0.8875
229 4XV 0.8875
230 IPT 0.8875
231 4XS 0.8874
232 IPD 0.8873
233 V1T 0.8873
234 GV9 0.8873
235 OMD 0.8872
236 K3Y 0.8871
237 S7B 0.8871
238 HA5 0.8871
239 BPS 0.8868
240 DTR 0.8868
241 0JD 0.8865
242 SYR 0.8864
243 1U7 0.8863
244 QZ8 0.8863
245 H5B 0.8861
246 DBJ 0.8860
247 774 0.8860
248 F34 0.8858
249 1QV 0.8858
250 PXL 0.8857
251 8XL 0.8855
252 AMR 0.8855
253 DK1 0.8853
254 EVA 0.8851
255 IJZ 0.8850
256 4R1 0.8849
257 4XY 0.8848
258 772 0.8848
259 NGO 0.8847
260 GNM 0.8846
261 BA5 0.8845
262 M6Z 0.8843
263 22L 0.8843
264 SBK 0.8843
265 EXD 0.8843
266 BG6 0.8842
267 Z5P 0.8842
268 M6D 0.8841
269 CSN 0.8836
270 PRZ 0.8835
271 M5N 0.8835
272 VNL 0.8833
273 0W1 0.8832
274 TWB 0.8830
275 W81 0.8830
276 GTV 0.8829
277 ICO 0.8829
278 ARP 0.8826
279 6XI 0.8826
280 878 0.8825
281 N8Y 0.8824
282 GCS 0.8822
283 BY5 0.8820
284 5GL 0.8820
285 226 0.8820
286 1FF 0.8820
287 KG1 0.8818
288 0GZ 0.8818
289 64C 0.8818
290 JF1 0.8817
291 CUT 0.8815
292 XQI 0.8814
293 L07 0.8814
294 SR4 0.8814
295 78P 0.8813
296 P9T 0.8812
297 N1E 0.8811
298 4MU 0.8810
299 PXP 0.8808
300 CC5 0.8808
301 NBV 0.8806
302 YSO 0.8804
303 STT 0.8803
304 Q5M 0.8802
305 CRB 0.8800
306 209 0.8800
307 3MG 0.8800
308 EGR 0.8800
309 X8D 0.8799
310 IBC 0.8799
311 I7A 0.8797
312 96U 0.8797
313 X0T 0.8795
314 7B3 0.8795
315 4MX 0.8795
316 6PB 0.8794
317 V55 0.8793
318 MS0 0.8793
319 GOX 0.8793
320 CBF 0.8792
321 ONR 0.8792
322 23J 0.8792
323 K2P 0.8791
324 5NE 0.8789
325 ALR 0.8788
326 0F9 0.8787
327 N2M 0.8785
328 KGK 0.8784
329 7SX 0.8784
330 8ZE 0.8782
331 UFV 0.8781
332 TVP 0.8781
333 PMP 0.8781
334 96Z 0.8781
335 CCV 0.8781
336 8VE 0.8780
337 NID 0.8780
338 4A5 0.8779
339 AM1 0.8779
340 4AV 0.8777
341 JXZ 0.8777
342 CFA 0.8776
343 8HC 0.8776
344 PFB 0.8776
345 KFN 0.8775
346 YKG 0.8773
347 977 0.8773
348 X04 0.8773
349 F12 0.8772
350 SKF 0.8771
351 42C 0.8771
352 LZB 0.8770
353 25O 0.8770
354 H33 0.8768
355 AKH 0.8768
356 EWG 0.8767
357 BDI 0.8765
358 1SS 0.8765
359 LTM 0.8765
360 EXR 0.8761
361 2O6 0.8760
362 6BL 0.8760
363 NQH 0.8760
364 EV0 0.8759
365 49O 0.8759
366 H7Y 0.8758
367 CTE 0.8757
368 Q6T 0.8756
369 582 0.8753
370 MXX 0.8752
371 KBG 0.8752
372 L8J 0.8751
373 XQK 0.8751
374 F52 0.8749
375 091 0.8748
376 F95 0.8748
377 7WR 0.8746
378 XH2 0.8744
379 F69 0.8744
380 8G6 0.8744
381 BQ5 0.8743
382 2LX 0.8742
383 EV2 0.8741
384 657 0.8741
385 GP1 0.8740
386 FBG 0.8739
387 15L 0.8739
388 4GP 0.8738
389 KTW 0.8738
390 2K8 0.8738
391 ESI 0.8738
392 MS9 0.8737
393 KF5 0.8737
394 8WT 0.8735
395 M6P 0.8735
396 HA7 0.8735
397 GLP 0.8732
398 X09 0.8731
399 S3B 0.8730
400 1A7 0.8729
401 NLQ 0.8728
402 5RN 0.8725
403 B23 0.8723
404 363 0.8722
405 GDE 0.8722
406 AC2 0.8721
407 5F5 0.8720
408 B55 0.8719
409 IQ5 0.8718
410 4TU 0.8715
411 PQK 0.8712
412 3LJ 0.8710
413 LL1 0.8709
414 1Z8 0.8709
415 MYI 0.8708
416 CE2 0.8705
417 DY5 0.8705
418 9FE 0.8704
419 8S0 0.8704
420 89J 0.8704
421 64E 0.8704
422 ABF 0.8703
423 7ZC 0.8701
424 3TJ 0.8700
425 LEL 0.8696
426 S0G 0.8696
427 SHG 0.8695
428 SLY 0.8694
429 U7E 0.8694
430 9X5 0.8694
431 S3C 0.8693
432 SLS 0.8691
433 8IG 0.8690
434 NIY 0.8688
435 5RO 0.8688
436 GI3 0.8687
437 535 0.8685
438 LYL 0.8685
439 GI1 0.8684
440 TNF 0.8684
441 EY7 0.8684
442 14W 0.8684
443 ZYR 0.8682
444 8TX 0.8682
445 X6P 0.8681
446 SNG 0.8681
447 URC 0.8680
448 692 0.8680
449 A0O 0.8678
450 NGW 0.8678
451 G3F 0.8678
452 28N 0.8677
453 7L4 0.8677
454 APZ 0.8677
455 GT0 0.8677
456 5WX 0.8676
457 2FG 0.8676
458 344 0.8675
459 D07 0.8675
460 PH2 0.8674
461 THA 0.8674
462 HHR 0.8674
463 NPL 0.8674
464 A1Y 0.8672
465 VOH 0.8672
466 MB1 0.8671
467 AS3 0.8671
468 BNT 0.8671
469 4VS 0.8670
470 BIE 0.8670
471 S7G 0.8669
472 DPZ 0.8668
473 FNA 0.8665
474 E35 0.8664
475 1SV 0.8663
476 DTE 0.8662
477 BZJ 0.8662
478 ZYV 0.8660
479 XQG 0.8660
480 N7I 0.8657
481 P84 0.8657
482 F0J 0.8656
483 TWO 0.8656
484 XM5 0.8656
485 AVA 0.8654
486 RH1 0.8654
487 5E4 0.8651
488 I7B 0.8651
489 PD2 0.8651
490 KDO 0.8651
491 GF4 0.8650
492 A2G 0.8649
493 KYN 0.8648
494 8G0 0.8648
495 GSY 0.8647
496 GTR 0.8647
497 CLZ 0.8646
498 0XT 0.8645
499 GLT 0.8642
500 1F1 0.8641
501 JB8 0.8641
502 DX3 0.8640
503 N2I 0.8640
504 BOQ 0.8638
505 BPY 0.8637
506 M2K 0.8636
507 H7S 0.8635
508 5NI 0.8635
509 9LI 0.8634
510 7NI 0.8633
511 ROI 0.8630
512 4NO 0.8629
513 4HC 0.8629
514 DI6 0.8628
515 GFP 0.8627
516 INE 0.8625
517 DHK 0.8625
518 HQD 0.8625
519 FWD 0.8625
520 4B0 0.8622
521 P7Y 0.8622
522 DHY 0.8621
523 M1Q 0.8618
524 DJN 0.8616
525 GHM 0.8616
526 982 0.8616
527 TTY 0.8612
528 8U3 0.8611
529 HKD 0.8610
530 OTD 0.8609
531 8VN 0.8607
532 A7W 0.8605
533 QSH 0.8604
534 AA 0.8602
535 44V 0.8602
536 75K 0.8600
537 JUO 0.8600
538 AQO 0.8599
539 RB2 0.8598
540 MT8 0.8597
541 K37 0.8595
542 LOG 0.8594
543 463 0.8592
544 2EC 0.8592
545 NGA 0.8591
546 GL1 0.8590
547 MAJ 0.8590
548 KIB 0.8590
549 FE DB1 0.8590
550 DQA 0.8586
551 BZE 0.8586
552 ADA 0.8584
553 GRX 0.8583
554 FUJ 0.8582
555 LT8 0.8580
556 MEW 0.8580
557 J9W 0.8578
558 TU0 0.8577
559 B2J 0.8577
560 LZM 0.8576
561 CKX 0.8569
562 MR1 0.8569
563 6NI 0.8566
564 549 0.8564
565 MBG 0.8562
566 C2U 0.8560
567 M5K 0.8560
568 12B 0.8560
569 2KA 0.8557
570 BTY 0.8554
571 IV2 0.8552
572 PE0 0.8549
573 VK3 0.8546
574 42A 0.8544
575 HBI 0.8543
576 B52 0.8543
577 CWJ 0.8534
578 AJ2 0.8530
579 0GY 0.8515
580 39U 0.8512
581 11G 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YC0; Ligand: 5OF; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4yc0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5YSI NCA 4.60526
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