Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:401;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
BUA A:402;
A:403;
Valid;
Valid;
none;
none;
submit data
88.105 C4 H8 O2 CCCC(...
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: BUA; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 BUA 1 1
2 LEA 0.631579 0.823529
3 PPI 0.5625 0.785714
4 SIN 0.5625 0.611111
5 69O 0.55 0.684211
6 6NA 0.545455 0.736842
7 SHV 0.521739 0.7
8 OCA 0.5 0.666667
9 SHF 0.5 0.722222
10 EW8 0.48 0.666667
11 MYR 0.48 0.666667
12 DCR 0.48 0.666667
13 KNA 0.48 0.666667
14 DAO 0.48 0.666667
15 11A 0.48 0.666667
16 F15 0.48 0.666667
17 DKA 0.48 0.666667
18 X90 0.48 0.666667
19 STE 0.48 0.666667
20 TDA 0.48 0.666667
21 F23 0.48 0.666667
22 PLM 0.48 0.666667
23 4MV 0.454545 0.764706
24 A8C 0.454545 0.65
25 SSN 0.409091 0.6875
26 AAE 0.4 0.611111
27 2KT 0.4 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: BUA; Similar ligands found: 389
No: Ligand Similarity coefficient
1 SAR 1.0000
2 EGD 1.0000
3 BUB 1.0000
4 BUQ 1.0000
5 BMD 1.0000
6 BU4 1.0000
7 BAL 1.0000
8 MTG 1.0000
9 AOA 0.9995
10 3OH 0.9985
11 SLP 0.9983
12 ITU 0.9883
13 MSF 0.9820
14 DSS 0.9803
15 BXO 0.9795
16 ISU 0.9772
17 3BB 0.9756
18 R3W 0.9745
19 MTD 0.9743
20 GLY 0.9721
21 MLI 0.9697
22 GLV 0.9677
23 FAH 0.9672
24 ETX 0.9666
25 ABU 0.9663
26 3CL 0.9660
27 BXA 0.9649
28 PUT 0.9644
29 GOA 0.9635
30 NMU 0.9629
31 2EZ 0.9622
32 MZ0 0.9614
33 XAP 0.9610
34 HVQ 0.9605
35 SMB 0.9605
36 OXL 0.9604
37 DMG 0.9599
38 03W 0.9597
39 3PY 0.9597
40 MLA 0.9591
41 2OP 0.9591
42 ALA 0.9587
43 1BP 0.9586
44 3HL 0.9584
45 PYR 0.9583
46 HUI 0.9582
47 DE2 0.9580
48 OXM 0.9578
49 HBR 0.9578
50 F3V 0.9575
51 NAK 0.9573
52 GOL 0.9573
53 FJO 0.9571
54 NIE 0.9571
55 C2N 0.9563
56 3HR 0.9558
57 4HA 0.9557
58 DSN 0.9556
59 PE9 0.9556
60 DAL 0.9554
61 CYS 0.9551
62 AKR 0.9550
63 PXO 0.9548
64 BVC 0.9546
65 MLM 0.9541
66 OXD 0.9540
67 DGY 0.9539
68 DCY 0.9538
69 BVG 0.9536
70 KG7 0.9534
71 ATO 0.9532
72 BUO 0.9532
73 J3K 0.9530
74 IVA 0.9530
75 FW5 0.9529
76 LAC 0.9529
77 PRI 0.9527
78 HV2 0.9526
79 HVB 0.9525
80 PYM 0.9523
81 P2D 0.9523
82 HIU 0.9520
83 9A4 0.9513
84 A3B 0.9501
85 HBS 0.9501
86 SER 0.9499
87 ALQ 0.9497
88 61G 0.9495
89 DXX 0.9494
90 NVI 0.9494
91 MGX 0.9493
92 THR 0.9487
93 ABA 0.9486
94 HGY 0.9484
95 2RA 0.9479
96 HAE 0.9478
97 DBB 0.9477
98 AGU 0.9476
99 39J 0.9474
100 3SS 0.9472
101 F50 0.9469
102 NHY 0.9462
103 ETM 0.9446
104 C5J 0.9437
105 2A3 0.9429
106 CRD 0.9420
107 1SP 0.9418
108 8X3 0.9416
109 NIS 0.9413
110 NBN 0.9394
111 2A1 0.9386
112 TAU 0.9384
113 13D 0.9383
114 1CB 0.9383
115 9A7 0.9376
116 GXV 0.9374
117 TSZ 0.9369
118 AML 0.9368
119 TF4 0.9362
120 IPU 0.9357
121 3MT 0.9349
122 BBU 0.9346
123 BAQ 0.9345
124 COM 0.9345
125 SGL 0.9341
126 4MZ 0.9339
127 JZ6 0.9336
128 ATQ 0.9331
129 5MP 0.9331
130 1MZ 0.9329
131 CHT 0.9329
132 XPO 0.9328
133 GBL 0.9327
134 6SP 0.9325
135 HSM 0.9324
136 E60 0.9322
137 2IM 0.9319
138 1KA 0.9315
139 5KX 0.9315
140 2MZ 0.9313
141 2HE 0.9313
142 5Y9 0.9311
143 23W 0.9310
144 POA 0.9304
145 3GR 0.9299
146 AMT 0.9297
147 MMU 0.9289
148 1AC 0.9287
149 TCV 0.9285
150 MEU 0.9282
151 CP2 0.9278
152 1DU 0.9278
153 LER 0.9274
154 9SB 0.9269
155 3TR 0.9266
156 MR3 0.9258
157 V1L 0.9258
158 2HA 0.9257
159 BYZ 0.9256
160 HOW 0.9242
161 NVA 0.9241
162 CEJ 0.9239
163 MRY 0.9236
164 O8Y 0.9236
165 PYZ 0.9231
166 DAB 0.9230
167 BTL 0.9228
168 ES3 0.9227
169 KIV 0.9224
170 DTL 0.9217
171 2AI 0.9215
172 AMC 0.9212
173 PPF 0.9206
174 BRP 0.9192
175 9YL 0.9191
176 0CL 0.9190
177 P7I 0.9189
178 VX 0.9189
179 AKB 0.9187
180 IPH 0.9181
181 CXL 0.9177
182 CYH 0.9177
183 24T 0.9173
184 EFS 0.9172
185 HSE 0.9171
186 HCS 0.9167
187 MZY 0.9160
188 7EX 0.9157
189 1DH 0.9157
190 FPI 0.9148
191 ALO 0.9147
192 9X7 0.9144
193 25T 0.9143
194 VAL 0.9142
195 D2P 0.9142
196 OHG 0.9137
197 ABN 0.9136
198 A2Q 0.9133
199 HDA 0.9123
200 PRO 0.9122
201 GXE 0.9120
202 JBN 0.9113
203 FOA 0.9108
204 SYN 0.9105
205 HYN 0.9103
206 JAB 0.9101
207 L60 0.9101
208 HAI 0.9096
209 APY 0.9091
210 HHN 0.9079
211 MZW 0.9078
212 IHG 0.9078
213 MBN 0.9075
214 MMQ 0.9074
215 NMG 0.9073
216 282 0.9070
217 FUM 0.9069
218 MAE 0.9069
219 PY7 0.9069
220 PYJ 0.9067
221 HRZ 0.9064
222 TAY 0.9062
223 278 0.9061
224 TZC 0.9060
225 4AP 0.9059
226 BP9 0.9058
227 A20 0.9057
228 DTU 0.9055
229 XIX 0.9054
230 OSM 0.9052
231 3AP 0.9049
232 192 0.9046
233 1MR 0.9043
234 2PC 0.9043
235 NBE 0.9038
236 3ZS 0.9037
237 ETF 0.9030
238 93B 0.9030
239 WOT 0.9029
240 T2C 0.9024
241 HBX 0.9023
242 HVK 0.9022
243 2AP 0.9022
244 TP5 0.9021
245 280 0.9018
246 CSS 0.9013
247 273 0.9011
248 9CL 0.9011
249 CNH 0.9009
250 TFB 0.9007
251 MPD 0.9006
252 VSO 0.9006
253 LGA 0.9004
254 FCN 0.9004
255 SAT 0.9002
256 DCL 0.9001
257 MAK 0.8995
258 MB3 0.8992
259 8CL 0.8989
260 OPE 0.8984
261 VKC 0.8984
262 TB0 0.8982
263 QPT 0.8981
264 PYF 0.8979
265 HSW 0.8977
266 TB6 0.8974
267 HX2 0.8973
268 PRS 0.8973
269 9PO 0.8971
270 H95 0.8970
271 ODV 0.8968
272 4JU 0.8967
273 B24 0.8963
274 IQ0 0.8961
275 CP 0.8957
276 2MH 0.8954
277 PYC 0.8951
278 TTO 0.8947
279 HLT 0.8939
280 NOE 0.8934
281 PIH 0.8932
282 BAE 0.8932
283 DTT 0.8931
284 TAN 0.8924
285 HGW 0.8921
286 S0H 0.8919
287 HSL 0.8913
288 J1Z 0.8911
289 PAE 0.8910
290 EDO 0.8900
291 BML 0.8896
292 4CH 0.8895
293 DPR 0.8894
294 BRJ 0.8882
295 7VD 0.8878
296 PGA 0.8863
297 C21 0.8856
298 SMV 0.8854
299 H3M 0.8851
300 PLQ 0.8848
301 HQE 0.8847
302 HZP 0.8842
303 51F 0.8837
304 PCT 0.8834
305 PCR 0.8830
306 25R 0.8827
307 DA1 0.8826
308 ASP 0.8824
309 LG4 0.8821
310 FPN 0.8814
311 ICC 0.8811
312 ECE 0.8804
313 PXY 0.8802
314 HGQ 0.8800
315 3BR 0.8796
316 MET 0.8792
317 265 0.8788
318 40O 0.8785
319 284 0.8784
320 CRS 0.8783
321 ICN 0.8781
322 MMZ 0.8775
323 ORN 0.8761
324 ALF 0.8751
325 HPY 0.8745
326 OXQ 0.8741
327 5AC 0.8737
328 PG3 0.8736
329 EDG 0.8733
330 AXO 0.8732
331 R2B 0.8729
332 RCO 0.8721
333 7WG 0.8718
334 URA 0.8713
335 1AB 0.8711
336 DCE 0.8705
337 KSW 0.8705
338 DQY 0.8705
339 GAG 0.8700
340 4HS 0.8699
341 VAH 0.8690
342 CAQ 0.8683
343 TMZ 0.8681
344 4AX 0.8681
345 3ZQ 0.8681
346 RSO 0.8681
347 4JN 0.8674
348 285 0.8674
349 MLT 0.8669
350 4XX 0.8663
351 1DQ 0.8654
352 JZ5 0.8653
353 NTN 0.8653
354 B20 0.8652
355 3CH 0.8646
356 B3R 0.8646
357 FMS 0.8645
358 LDU 0.8642
359 PBC 0.8641
360 LMR 0.8640
361 OAA 0.8636
362 ILE 0.8633
363 DUC 0.8631
364 BEN 0.8629
365 BAM 0.8626
366 26D 0.8625
367 NCA 0.8623
368 BNZ 0.8617
369 HEW 0.8611
370 8FH 0.8609
371 BVF 0.8603
372 PZA 0.8599
373 TMT 0.8594
374 0PY 0.8592
375 PEA 0.8580
376 4H2 0.8580
377 AC5 0.8580
378 LG3 0.8580
379 HYP 0.8578
380 M3T 0.8577
381 BEW 0.8573
382 PCA 0.8564
383 LG5 0.8555
384 CYT 0.8549
385 HBA 0.8537
386 HHQ 0.8528
387 CIG 0.8520
388 03S 0.8517
389 4SD 0.8512
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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