Receptor
PDB id Resolution Class Description Source Keywords
3WL7 1.67 Å EC: 3.7.1.7 THE COMPLEX STRUCTURE OF POPH S172C WITH LIGAND, ACA PSEUDOMONAS SP. ALPHA/BETA-HYDROLASE OXI-POLYVINYL ALCOHOL HYDROLASE HYDRO
Ref.: STRUCTURAL INSIGHTS INTO ENZYMATIC DEGRADATION OF O POLYVINYL ALCOHOL CHEMBIOCHEM V. 15 1882 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P2D A:901;
 Valid;
 none;
 submit data
100.116 C5 H8 O2 CC(=O...
CIT A:902;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WWC 1.49 Å EC: 3.7.1.7 THE COMPLEX OF POPH_S172A OF PNPB PSEUDOMONAS SP. VM15C TRYPTOPHAN DISULFIDE BRIDGE P-NITROPHENYL ESTERS HYDROLAS
Ref.: ROLES OF TRYPTOPHAN RESIDUE AND DISULFIDE BOND IN T VARIABLE LID REGION OF OXIDIZED POLYVINYL ALCOHOL H BIOCHEM.BIOPHYS.RES.COMMUN. V. 452 509 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3WL7 - P2D C5 H8 O2 CC(=O)CC(=....
2 3WWC - BUA C4 H8 O2 CCCC(=O)O
3 3WL8 - OCA C8 H16 O2 CCCCCCCC(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3WL7 - P2D C5 H8 O2 CC(=O)CC(=....
2 3WWC - BUA C4 H8 O2 CCCC(=O)O
3 3WL8 - OCA C8 H16 O2 CCCCCCCC(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WL7 - P2D C5 H8 O2 CC(=O)CC(=....
2 3WWC - BUA C4 H8 O2 CCCC(=O)O
3 3WL8 - OCA C8 H16 O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P2D; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 P2D 1 1
2 AAE 0.6 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: P2D; Similar ligands found: 611
No: Ligand Similarity coefficient
1 C5J 1.0000
2 MLA 1.0000
3 MLI 1.0000
4 MLM 1.0000
5 DMG 1.0000
6 3HL 0.9902
7 IVA 0.9901
8 3HR 0.9812
9 25T 0.9802
10 1DH 0.9711
11 24T 0.9700
12 MAK 0.9691
13 DTL 0.9686
14 CEJ 0.9667
15 PRO 0.9657
16 HYN 0.9620
17 FUM 0.9601
18 HV2 0.9601
19 SAR 0.9592
20 CRS 0.9591
21 23W 0.9584
22 BAL 0.9570
23 FOA 0.9562
24 NMG 0.9552
25 HDA 0.9540
26 TP5 0.9531
27 3OH 0.9530
28 IPU 0.9526
29 BUA 0.9523
30 XIX 0.9519
31 3BB 0.9510
32 BMD 0.9506
33 MZW 0.9499
34 SIN 0.9498
35 KIV 0.9494
36 DCL 0.9493
37 EGD 0.9490
38 3CH 0.9489
39 273 0.9486
40 MAE 0.9476
41 ABU 0.9470
42 3PY 0.9465
43 J1Z 0.9459
44 TFB 0.9451
45 BVF 0.9448
46 NVI 0.9447
47 OXL 0.9447
48 T2C 0.9446
49 2HE 0.9443
50 RCO 0.9442
51 PYC 0.9442
52 SSN 0.9440
53 JZ5 0.9440
54 4H2 0.9440
55 4MV 0.9439
56 HX2 0.9436
57 JBN 0.9435
58 2KT 0.9435
59 265 0.9432
60 THR 0.9428
61 BU4 0.9419
62 LG5 0.9416
63 ALO 0.9413
64 VAL 0.9407
65 C21 0.9405
66 SER 0.9405
67 BVC 0.9403
68 2HA 0.9401
69 AKB 0.9400
70 HEW 0.9399
71 2PC 0.9399
72 DPR 0.9398
73 LG3 0.9396
74 SAT 0.9396
75 OXD 0.9396
76 8GF 0.9394
77 M3T 0.9393
78 IQ0 0.9390
79 MSF 0.9390
80 URA 0.9389
81 PXY 0.9389
82 26D 0.9388
83 CP 0.9384
84 HQE 0.9382
85 DSN 0.9382
86 PCR 0.9380
87 TZC 0.9379
88 ITU 0.9376
89 PLQ 0.9375
90 LER 0.9374
91 POA 0.9374
92 HGQ 0.9373
93 AOA 0.9373
94 FPN 0.9372
95 CYT 0.9372
96 B3R 0.9367
97 BUB 0.9366
98 69O 0.9365
99 LEA 0.9363
100 DA1 0.9363
101 25R 0.9356
102 PAE 0.9355
103 OHG 0.9354
104 LG4 0.9353
105 KG7 0.9353
106 XAP 0.9351
107 PRS 0.9351
108 282 0.9349
109 MZ0 0.9349
110 CIG 0.9347
111 284 0.9346
112 BUQ 0.9342
113 7VD 0.9329
114 JAB 0.9322
115 CYS 0.9321
116 MPD 0.9320
117 SYN 0.9316
118 HSE 0.9316
119 DGY 0.9316
120 TMT 0.9315
121 MTG 0.9314
122 XRG 0.9309
123 IHG 0.9309
124 S0H 0.9307
125 PUT 0.9306
126 BP9 0.9305
127 TB6 0.9301
128 9X7 0.9300
129 SLP 0.9300
130 MTD 0.9297
131 4CH 0.9296
132 1DU 0.9296
133 4JU 0.9294
134 NBE 0.9293
135 BXO 0.9289
136 MEU 0.9287
137 PCT 0.9282
138 BML 0.9282
139 GOL 0.9281
140 HBX 0.9275
141 54D 0.9273
142 HIU 0.9269
143 HVQ 0.9268
144 TMZ 0.9258
145 FW5 0.9255
146 HUI 0.9255
147 FCN 0.9249
148 2MH 0.9248
149 CXL 0.9248
150 PYF 0.9247
151 M6W 0.9238
152 ABN 0.9235
153 4JN 0.9234
154 CHT 0.9233
155 DBB 0.9232
156 HHQ 0.9230
157 AMC 0.9223
158 4HS 0.9221
159 MRY 0.9218
160 BVG 0.9217
161 MBN 0.9216
162 SMV 0.9215
163 DXX 0.9215
164 GXE 0.9214
165 03W 0.9212
166 FBJ 0.9210
167 4AP 0.9207
168 SMB 0.9203
169 PE9 0.9199
170 A2Q 0.9198
171 ABA 0.9196
172 FPI 0.9195
173 IPH 0.9193
174 ISU 0.9188
175 2IM 0.9185
176 DSS 0.9185
177 3AP 0.9183
178 HRZ 0.9182
179 HVK 0.9181
180 9PO 0.9178
181 WOT 0.9177
182 CYH 0.9175
183 2AP 0.9174
184 LAC 0.9169
185 PYR 0.9167
186 PCA 0.9167
187 MMU 0.9166
188 39J 0.9164
189 XBT 0.9163
190 HCS 0.9159
191 BEN 0.9153
192 192 0.9153
193 1AC 0.9151
194 13D 0.9151
195 6PC 0.9150
196 YCP 0.9150
197 UY7 0.9147
198 H3M 0.9146
199 DE2 0.9144
200 BEZ 0.9143
201 HAI 0.9143
202 C2N 0.9141
203 HBA 0.9140
204 DUC 0.9139
205 8X3 0.9137
206 3MT 0.9133
207 LGA 0.9130
208 HSM 0.9129
209 OAA 0.9127
210 IND 0.9125
211 8CL 0.9123
212 DCY 0.9122
213 ETX 0.9121
214 ATQ 0.9120
215 IOL 0.9118
216 L60 0.9118
217 BZI 0.9117
218 9CL 0.9116
219 0R1 0.9115
220 LZ1 0.9114
221 2EZ 0.9112
222 9YL 0.9112
223 TAU 0.9111
224 4VP 0.9111
225 CSS 0.9110
226 AMT 0.9109
227 1MR 0.9109
228 NCA 0.9109
229 9A7 0.9108
230 RSF 0.9107
231 BAE 0.9106
232 BZF 0.9106
233 NBZ 0.9106
234 ILE 0.9105
235 4HA 0.9105
236 4XX 0.9104
237 DEN 0.9103
238 NTN 0.9103
239 ODV 0.9102
240 MPI 0.9100
241 GVH 0.9100
242 DTU 0.9098
243 BAM 0.9095
244 HYP 0.9094
245 PY7 0.9092
246 HHN 0.9091
247 2OP 0.9091
248 IDH 0.9090
249 A3B 0.9084
250 PZA 0.9082
251 PRI 0.9081
252 14J 0.9078
253 DAL 0.9078
254 AC0 0.9077
255 ALQ 0.9076
256 VGL 0.9075
257 PIH 0.9075
258 HZP 0.9075
259 ETM 0.9075
260 4JP 0.9074
261 NIO 0.9072
262 UNU 0.9068
263 285 0.9067
264 V1L 0.9065
265 93B 0.9064
266 BAQ 0.9063
267 H95 0.9062
268 ALA 0.9060
269 2RA 0.9059
270 THE 0.9059
271 PAH 0.9058
272 HBS 0.9054
273 OPE 0.9054
274 1SP 0.9052
275 1CB 0.9050
276 P7I 0.9048
277 MLT 0.9045
278 ZBT 0.9045
279 3CL 0.9045
280 FQI 0.9041
281 HGY 0.9039
282 3ZQ 0.9039
283 CRN 0.9038
284 AML 0.9038
285 SS1 0.9036
286 PHB 0.9032
287 NK 0.9028
288 PPF 0.9026
289 IDM 0.9026
290 MZY 0.9026
291 1PT 0.9025
292 4MZ 0.9023
293 0CT 0.9020
294 TTO 0.9015
295 OXM 0.9014
296 1DQ 0.9014
297 TZL 0.9014
298 B24 0.9014
299 CRD 0.9013
300 VAH 0.9012
301 PBC 0.9010
302 5MP 0.9010
303 NVA 0.9007
304 HBR 0.9004
305 7EX 0.9000
306 3GR 0.8999
307 1MC 0.8999
308 IOM 0.8995
309 2MZ 0.8993
310 JZ6 0.8991
311 MB3 0.8991
312 UGC 0.8987
313 5AC 0.8986
314 SGL 0.8986
315 XUL 0.8986
316 ECE 0.8985
317 HGW 0.8981
318 5H1 0.8981
319 1MZ 0.8981
320 4SD 0.8981
321 3TR 0.8979
322 MR3 0.8979
323 14O 0.8978
324 60P 0.8978
325 F60 0.8976
326 PYM 0.8976
327 TH0 0.8976
328 FLA 0.8975
329 RBL 0.8974
330 TM7 0.8974
331 HPY 0.8973
332 2K4 0.8971
333 5MI 0.8970
334 MZG 0.8967
335 HOW 0.8966
336 ICC 0.8964
337 OXQ 0.8964
338 XYL 0.8963
339 RB5 0.8963
340 A8C 0.8962
341 EHM 0.8961
342 3SS 0.8960
343 APY 0.8959
344 5JC 0.8959
345 5MB 0.8959
346 BEW 0.8958
347 URF 0.8957
348 GBD 0.8957
349 5KX 0.8956
350 FJO 0.8956
351 2AI 0.8955
352 GAG 0.8954
353 MCT 0.8954
354 MWM 0.8953
355 CAQ 0.8952
356 BZX 0.8952
357 PGA 0.8951
358 M2H 0.8950
359 PYJ 0.8950
360 JZ9 0.8950
361 IT2 0.8950
362 AC5 0.8950
363 ASP 0.8949
364 XPO 0.8948
365 TDR 0.8944
366 QSC 0.8944
367 NBN 0.8944
368 LMR 0.8944
369 2RH 0.8943
370 BYZ 0.8943
371 GLY ALA 0.8942
372 FAN 0.8941
373 COI 0.8940
374 7WG 0.8939
375 LDU 0.8939
376 HE2 0.8934
377 MWJ 0.8931
378 C2A 0.8931
379 11S 0.8930
380 HT4 0.8930
381 ITN 0.8930
382 HY3 0.8929
383 VX 0.8928
384 3MC 0.8928
385 40O 0.8923
386 5UC 0.8921
387 2MY 0.8920
388 MRZ 0.8919
389 47J 0.8918
390 DUB 0.8918
391 FBA 0.8916
392 OK7 0.8915
393 2C9 0.8915
394 ICP 0.8915
395 PYD 0.8915
396 6AI 0.8914
397 PYZ 0.8913
398 WBU 0.8912
399 TEO 0.8911
400 4JM 0.8910
401 ES9 0.8909
402 2CH 0.8908
403 PPV 0.8907
404 6X8 0.8907
405 4HO 0.8906
406 6SP 0.8906
407 SS2 0.8906
408 275 0.8903
409 XYD 0.8901
410 M58 0.8899
411 4ZE 0.8898
412 PXO 0.8897
413 JZ0 0.8895
414 2YU 0.8889
415 PYG 0.8888
416 MBD 0.8888
417 GMN 0.8888
418 DTT 0.8887
419 3FA 0.8884
420 R2B 0.8883
421 BUO 0.8882
422 DYA 0.8882
423 H4N 0.8882
424 UYA 0.8880
425 COM 0.8880
426 FFP 0.8879
427 QFH 0.8879
428 GBL 0.8878
429 FLM 0.8877
430 EFS 0.8877
431 93Q 0.8874
432 ASN 0.8873
433 PKU 0.8873
434 43M 0.8872
435 AHR 0.8872
436 ES3 0.8871
437 2MP 0.8871
438 DTI 0.8870
439 2AC 0.8869
440 34A 0.8868
441 JZ2 0.8868
442 1AB 0.8867
443 BTL 0.8867
444 0R0 0.8864
445 2CO 0.8864
446 938 0.8862
447 FK1 0.8861
448 XBZ 0.8857
449 4JJ 0.8853
450 2CM 0.8853
451 5MH 0.8852
452 HY1 0.8851
453 L89 0.8851
454 6MH 0.8851
455 NAK 0.8851
456 4JO 0.8847
457 GG6 0.8846
458 LEU 0.8844
459 OXE 0.8844
460 BR9 0.8843
461 LLQ 0.8843
462 HTX 0.8842
463 HTS 0.8839
464 1AN 0.8833
465 A20 0.8829
466 5Y9 0.8828
467 XYP 0.8826
468 IUR 0.8824
469 AX7 0.8824
470 270 0.8824
471 R8S 0.8823
472 8LG 0.8823
473 CMS 0.8822
474 4CL 0.8821
475 92Z 0.8819
476 3CE 0.8818
477 JZ3 0.8816
478 3MH 0.8816
479 8NY 0.8816
480 280 0.8814
481 2AF 0.8811
482 A1U 0.8808
483 RSO 0.8808
484 FP2 0.8807
485 KSW 0.8802
486 2MI 0.8802
487 ISZ 0.8802
488 94N 0.8800
489 YHO 0.8798
490 POP 0.8798
491 0RW 0.8797
492 6M9 0.8796
493 BNS 0.8796
494 3Q7 0.8795
495 NIS 0.8795
496 1DW 0.8795
497 XLS 0.8795
498 9A4 0.8794
499 CIZ 0.8794
500 FPY 0.8791
501 H8N 0.8785
502 ABV 0.8784
503 76X 0.8784
504 TAR 0.8783
505 P92 0.8783
506 MET 0.8780
507 HLR 0.8779
508 2PN 0.8776
509 JYD 0.8774
510 QUZ 0.8774
511 TLD 0.8773
512 MMZ 0.8772
513 27Y 0.8772
514 F3V 0.8769
515 4JL 0.8766
516 DAS 0.8765
517 LXC 0.8763
518 PIS 0.8755
519 C2B 0.8750
520 40E 0.8750
521 286 0.8748
522 51F 0.8748
523 F05 0.8742
524 IZC 0.8742
525 TZE 0.8740
526 98J 0.8738
527 Y8I 0.8738
528 NPO 0.8738
529 23B 0.8735
530 FAH 0.8731
531 BHO 0.8729
532 0TR 0.8727
533 D2P 0.8727
534 FUL 0.8727
535 NPY 0.8727
536 PAF 0.8723
537 9EW 0.8720
538 TLA 0.8717
539 CXF 0.8714
540 R8A 0.8714
541 7CZ 0.8713
542 FBM 0.8708
543 1XX 0.8708
544 1DV 0.8708
545 9SB 0.8706
546 717 0.8703
547 SRT 0.8700
548 NIZ 0.8695
549 2XX 0.8693
550 RIP 0.8692
551 URP 0.8690
552 KOJ 0.8690
553 GLY 0.8688
554 4XR 0.8688
555 2DR 0.8684
556 4ZC 0.8683
557 9TY 0.8681
558 FYU 0.8678
559 ZZT 0.8667
560 GLV 0.8666
561 AKR 0.8666
562 GLY GLY 0.8665
563 HAE 0.8665
564 JZ1 0.8665
565 NMU 0.8659
566 PPI 0.8654
567 3AB 0.8653
568 CFI 0.8648
569 GAB 0.8647
570 PAB 0.8647
571 JBE 0.8645
572 3XX 0.8643
573 SAL 0.8639
574 6M4 0.8638
575 WCE 0.8637
576 HBD 0.8635
577 DFU 0.8634
578 NIE 0.8632
579 YAN 0.8630
580 F50 0.8630
581 FEH 0.8627
582 HVB 0.8624
583 PBZ 0.8624
584 NXA 0.8623
585 8GC 0.8622
586 SVN 0.8621
587 4SV 0.8619
588 GOA 0.8616
589 3U4 0.8614
590 PEA 0.8609
591 BE2 0.8607
592 ORN 0.8603
593 3ZS 0.8600
594 GIF 0.8597
595 XM0 0.8594
596 PEL 0.8587
597 53C 0.8586
598 Z82 0.8585
599 SNE 0.8573
600 2CQ 0.8570
601 271 0.8564
602 F9P 0.8563
603 MXN 0.8560
604 O7U 0.8560
605 XYS 0.8558
606 PEP 0.8553
607 DFB 0.8552
608 150 0.8546
609 MGX 0.8539
610 HSL 0.8532
611 TSZ 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WWC; Ligand: BUA; 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: 3wwc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WWC; Ligand: BUA; 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: 3wwc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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