Receptor
PDB id Resolution Class Description Source Keywords
5TNS 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE D129S MUTANT OF THE CFTR INHIBITORY CIF CONTAINING 1,2-EPOXYCYCLOHEXANE PSEUDOMONAS AERUGINOSA (STRAIN UCBPP-PORGANISM_TAXID: 208963 EPOXIDE HYDROLASE HYDROXYALKYL-ENZYME INTERMEDIATE HYDROLAHYDROLASE INHIBITOR COMPLEX
Ref.: ACTIVE-SITE FLEXIBILITY AND SUBSTRATE SPECIFICITY I BACTERIAL VIRULENCE FACTOR: CRYSTALLOGRAPHIC SNAPSH EPOXIDE HYDROLASE. STRUCTURE V. 25 697 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7EX D:401;
 Valid;
 none;
 submit data
98.143 C6 H10 O C1CC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HK9 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE CFTR INHIBITORY FACTOR CIF BOUND TO INHIBITOR PSEUDOMONAS AERUGINOSA (STRAIN UCBPP-PORGANISM_TAXID: 208963 BACTERIAL EPOXIDE HYDROLASE INHIBITOR HYDROLASE-HYDROLASE COMPLEX
Ref.: RATIONAL DESIGN OF POTENT AND SELECTIVE INHIBITORS EPOXIDE HYDROLASE VIRULENCE FACTOR FROM PSEUDOMONAS AERUGINOSA. J.MED.CHEM. V. 59 4790 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5TNP - FEH C8 H10 O2 c1ccc(cc1)....
2 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
3 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
4 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
5 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
6 5TNS - 7EX C6 H10 O C1CC[C@H]2....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5TNP - FEH C8 H10 O2 c1ccc(cc1)....
2 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
3 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
4 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
5 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
6 5TNS - 7EX C6 H10 O C1CC[C@H]2....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5TNP - FEH C8 H10 O2 c1ccc(cc1)....
2 5HK9 ic50 = 0.29 uM 64O C22 H19 Cl2 N3 O4 CCC(=O)Nc1....
3 5HKA ic50 = 0.35 uM 64N C22 H18 Cl2 N2 O4 CCC(=O)Nc1....
4 4YX9 Ki = 4.5 uM 4HY C14 H9 I3 O4 c1cc(c(cc1....
5 5HKB ic50 = 2.6 uM 64L C18 H17 Br2 N O5 CC(C)c1cc(....
6 5TNS - 7EX C6 H10 O C1CC[C@H]2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7EX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7EX 1 1
2 3ZS 0.625 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: 7EX; Similar ligands found: 509
No: Ligand Similarity coefficient
1 IPH 1.0000
2 9PO 1.0000
3 HVK 1.0000
4 V1L 1.0000
5 2IM 1.0000
6 3AP 1.0000
7 4AP 1.0000
8 A2Q 1.0000
9 2AP 1.0000
10 HRZ 1.0000
11 LGA 1.0000
12 L60 1.0000
13 BAQ 0.9982
14 MBN 0.9976
15 WOT 0.9971
16 93B 0.9957
17 1CB 0.9916
18 GBL 0.9912
19 6SP 0.9879
20 AMT 0.9830
21 GXE 0.9813
22 CYH 0.9803
23 3MT 0.9802
24 8CL 0.9800
25 HYN 0.9799
26 CXL 0.9798
27 3TR 0.9786
28 HAI 0.9773
29 MB3 0.9764
30 HOW 0.9761
31 HSL 0.9756
32 DUC 0.9755
33 ATQ 0.9748
34 MR3 0.9740
35 2AI 0.9738
36 CEJ 0.9727
37 URA 0.9715
38 B20 0.9712
39 ICC 0.9707
40 0PY 0.9704
41 26D 0.9699
42 BNZ 0.9699
43 5MP 0.9693
44 2MZ 0.9692
45 ECE 0.9680
46 1MZ 0.9679
47 KSW 0.9679
48 HGW 0.9678
49 4AX 0.9675
50 OXL 0.9674
51 PHZ 0.9672
52 HHN 0.9671
53 4MZ 0.9665
54 MZY 0.9662
55 HPY 0.9661
56 XIX 0.9655
57 OXM 0.9648
58 CYT 0.9637
59 TTO 0.9636
60 LG3 0.9623
61 PIH 0.9623
62 DMI 0.9622
63 P1R 0.9621
64 CRS 0.9621
65 DTI 0.9614
66 PYR 0.9610
67 RCO 0.9604
68 OXD 0.9601
69 H3M 0.9600
70 8GF 0.9596
71 IDH 0.9588
72 24T 0.9587
73 HGQ 0.9582
74 LG5 0.9580
75 DXX 0.9548
76 5KX 0.9545
77 RP7 0.9543
78 3OH 0.9541
79 MMZ 0.9536
80 E60 0.9536
81 HQE 0.9533
82 GOL 0.9532
83 PCR 0.9531
84 4CH 0.9526
85 SER 0.9519
86 BVF 0.9518
87 92Z 0.9517
88 8LG 0.9516
89 3CH 0.9515
90 JZ6 0.9512
91 1AC 0.9511
92 PLQ 0.9508
93 HHQ 0.9504
94 40O 0.9501
95 CAQ 0.9498
96 MLA 0.9493
97 DA1 0.9492
98 FPN 0.9489
99 FP2 0.9488
100 25T 0.9487
101 CIG 0.9486
102 MLI 0.9486
103 76X 0.9482
104 DGY 0.9481
105 L89 0.9479
106 1AN 0.9478
107 25R 0.9475
108 HUI 0.9472
109 LG4 0.9471
110 93Q 0.9471
111 280 0.9471
112 4XX 0.9469
113 SYN 0.9464
114 2AF 0.9462
115 2KT 0.9459
116 938 0.9457
117 BVC 0.9455
118 DSN 0.9453
119 284 0.9453
120 NBE 0.9447
121 BVG 0.9444
122 B3R 0.9442
123 03W 0.9440
124 HEW 0.9439
125 MZ0 0.9439
126 HIU 0.9435
127 3PY 0.9433
128 285 0.9429
129 1MR 0.9429
130 PXY 0.9427
131 2CH 0.9426
132 PRI 0.9426
133 DE2 0.9412
134 M3T 0.9411
135 APY 0.9411
136 282 0.9406
137 ES3 0.9400
138 1DH 0.9399
139 4HS 0.9397
140 OXE 0.9397
141 2MH 0.9392
142 4JU 0.9392
143 BEW 0.9391
144 HTS 0.9390
145 192 0.9389
146 TMT 0.9388
147 2RA 0.9387
148 6X8 0.9385
149 ABN 0.9383
150 4H2 0.9382
151 4DX 0.9381
152 HBX 0.9373
153 BYZ 0.9373
154 BML 0.9368
155 LAC 0.9368
156 SMB 0.9364
157 4JN 0.9361
158 J1Z 0.9359
159 TMZ 0.9357
160 HGY 0.9354
161 A3B 0.9353
162 DBB 0.9353
163 ALA 0.9352
164 PY7 0.9346
165 BZI 0.9345
166 NVI 0.9341
167 PYM 0.9340
168 DMG 0.9338
169 3ZQ 0.9336
170 URF 0.9336
171 2OP 0.9333
172 0CT 0.9327
173 FFP 0.9325
174 PYJ 0.9324
175 MAK 0.9318
176 GVH 0.9316
177 0R1 0.9307
178 PYG 0.9306
179 LZ1 0.9305
180 BU4 0.9305
181 MLM 0.9301
182 KG7 0.9299
183 3FA 0.9297
184 ALQ 0.9297
185 MPI 0.9295
186 FPI 0.9293
187 TDR 0.9293
188 C5J 0.9292
189 DAL 0.9288
190 9CL 0.9288
191 IND 0.9287
192 HVQ 0.9287
193 YAN 0.9286
194 PYF 0.9286
195 GXV 0.9286
196 GMN 0.9285
197 IOL 0.9284
198 BZF 0.9282
199 2EZ 0.9281
200 YHO 0.9281
201 JZ9 0.9268
202 TAY 0.9267
203 NAK 0.9265
204 MBD 0.9264
205 THR 0.9264
206 3MC 0.9260
207 JZ0 0.9255
208 2MY 0.9255
209 CYS 0.9254
210 B24 0.9252
211 2C9 0.9248
212 3MH 0.9245
213 BAL 0.9244
214 39J 0.9244
215 PYD 0.9244
216 ICP 0.9244
217 278 0.9244
218 BUQ 0.9243
219 1MC 0.9243
220 GOA 0.9243
221 MRY 0.9241
222 NCM 0.9236
223 JZ3 0.9234
224 NIS 0.9229
225 HBS 0.9227
226 AKB 0.9225
227 FPY 0.9223
228 IDM 0.9219
229 SAR 0.9216
230 XBZ 0.9214
231 RSF 0.9211
232 DEN 0.9210
233 WBU 0.9210
234 PYZ 0.9210
235 PRO 0.9208
236 HBR 0.9206
237 A1U 0.9205
238 R8A 0.9203
239 MLT 0.9203
240 3GR 0.9202
241 IUR 0.9200
242 VAL 0.9199
243 AMC 0.9196
244 LER 0.9195
245 FLM 0.9195
246 TFB 0.9194
247 FOA 0.9193
248 275 0.9188
249 4HO 0.9184
250 BUO 0.9179
251 1XX 0.9177
252 KIV 0.9174
253 TM4 0.9173
254 AOA 0.9171
255 2CM 0.9167
256 PRS 0.9162
257 5Y9 0.9161
258 MWM 0.9159
259 5UC 0.9158
260 FAH 0.9158
261 BUA 0.9157
262 MCT 0.9155
263 WDL 0.9154
264 2AC 0.9151
265 6UA 0.9151
266 NK 0.9149
267 AAE 0.9148
268 3CE 0.9145
269 LDU 0.9145
270 6MH 0.9142
271 4ZE 0.9138
272 PYC 0.9136
273 XYD 0.9135
274 ALO 0.9134
275 4CL 0.9134
276 2HA 0.9131
277 2PC 0.9130
278 PPI 0.9128
279 286 0.9127
280 JZ2 0.9126
281 23W 0.9125
282 0TR 0.9121
283 BR9 0.9121
284 TH0 0.9120
285 4JJ 0.9120
286 GLV 0.9117
287 2MP 0.9117
288 XYS 0.9117
289 AX2 0.9116
290 R2B 0.9116
291 R1X 0.9116
292 34A 0.9112
293 HY3 0.9110
294 DAB 0.9104
295 ETF 0.9102
296 DPR 0.9100
297 HT4 0.9097
298 27Y 0.9096
299 FW5 0.9091
300 DUB 0.9089
301 OXQ 0.9088
302 HLT 0.9088
303 4JP 0.9074
304 C2N 0.9073
305 PZO 0.9073
306 JZ1 0.9073
307 NIE 0.9073
308 43M 0.9071
309 ASP 0.9069
310 IMR 0.9068
311 2YU 0.9066
312 NEQ 0.9064
313 3AY 0.9064
314 5MH 0.9059
315 IQ0 0.9057
316 GBD 0.9057
317 2HE 0.9056
318 TF4 0.9055
319 ABA 0.9051
320 HSE 0.9050
321 4JO 0.9050
322 MWJ 0.9047
323 13X 0.9039
324 CHT 0.9039
325 273 0.9036
326 GLY 0.9030
327 HPA 0.9028
328 PPF 0.9026
329 5ZE 0.9025
330 HAE 0.9022
331 XYP 0.9019
332 265 0.9017
333 9TY 0.9016
334 MEU 0.9015
335 MMU 0.9015
336 TM7 0.9014
337 TLD 0.9014
338 0R0 0.9013
339 HUH 0.9008
340 DCY 0.9007
341 BEN 0.9007
342 RIP 0.9002
343 5AC 0.9001
344 P2D 0.9000
345 5AN 0.9000
346 5JC 0.8999
347 TRI 0.8996
348 OHG 0.8996
349 NCA 0.8990
350 EDG 0.8988
351 2ZX 0.8984
352 TP5 0.8984
353 IMD 0.8983
354 94N 0.8982
355 FUF 0.8981
356 FLA 0.8981
357 TZC 0.8975
358 BEZ 0.8972
359 1AB 0.8972
360 GAG 0.8971
361 F3V 0.8966
362 F50 0.8963
363 QOS 0.8961
364 R3W 0.8960
365 SSN 0.8959
366 7CZ 0.8958
367 1DU 0.8958
368 HVB 0.8955
369 O7U 0.8955
370 NBZ 0.8954
371 JBN 0.8946
372 SEJ 0.8945
373 BR8 0.8943
374 7HP 0.8939
375 NHY 0.8937
376 ARA 0.8936
377 AGU 0.8935
378 ADE 0.8931
379 CIZ 0.8931
380 0MK 0.8930
381 HV2 0.8927
382 MGX 0.8927
383 MAE 0.8926
384 OAA 0.8924
385 ARB 0.8922
386 MZG 0.8919
387 CRN 0.8914
388 T2C 0.8911
389 PM6 0.8911
390 ES4 0.8908
391 MRZ 0.8908
392 3HR 0.8905
393 1PT 0.8901
394 ERH 0.8900
395 Y8I 0.8898
396 9DA 0.8895
397 C2A 0.8894
398 RUU 0.8893
399 64K 0.8893
400 PAE 0.8893
401 TAU 0.8893
402 61G 0.8892
403 YCP 0.8890
404 PZA 0.8890
405 NIO 0.8885
406 6MP 0.8884
407 PAV 0.8884
408 9HX 0.8883
409 AKR 0.8883
410 YTB 0.8882
411 7WA 0.8878
412 9X7 0.8878
413 C21 0.8874
414 10L 0.8874
415 BP1 0.8872
416 BAM 0.8869
417 NMU 0.8868
418 AGK 0.8862
419 AHR 0.8862
420 JIF 0.8860
421 HBA 0.8856
422 BP9 0.8856
423 CP 0.8855
424 6HQ 0.8855
425 2DR 0.8852
426 DFU 0.8845
427 HYP 0.8844
428 QSC 0.8835
429 IVA 0.8830
430 PCA 0.8830
431 ITN 0.8829
432 BAE 0.8829
433 SS2 0.8814
434 ABE 0.8814
435 LMR 0.8814
436 6PC 0.8814
437 SMV 0.8812
438 IFM 0.8811
439 TSZ 0.8810
440 SIN 0.8809
441 FCN 0.8805
442 M58 0.8804
443 4JL 0.8804
444 PBE 0.8799
445 TCZ 0.8798
446 98J 0.8795
447 VGL 0.8793
448 60P 0.8792
449 FBA 0.8791
450 51F 0.8788
451 EGD 0.8783
452 34V 0.8781
453 UYA 0.8781
454 DTT 0.8779
455 2A1 0.8779
456 RIB 0.8779
457 BTE 0.8771
458 IT2 0.8770
459 F81 0.8761
460 2A3 0.8760
461 DFB 0.8759
462 HZP 0.8759
463 4VP 0.8758
464 BDR 0.8755
465 Z6J 0.8755
466 LXC 0.8751
467 JZ5 0.8750
468 J3K 0.8748
469 MZW 0.8743
470 32O 0.8737
471 POA 0.8736
472 FMS 0.8734
473 ICN 0.8733
474 BE2 0.8720
475 UNU 0.8718
476 FUL 0.8712
477 7MH 0.8711
478 9A4 0.8710
479 SAL 0.8710
480 BUB 0.8707
481 ETM 0.8707
482 3U4 0.8706
483 FUC 0.8704
484 PBC 0.8702
485 3XX 0.8696
486 F05 0.8696
487 HSW 0.8677
488 UY7 0.8675
489 1DQ 0.8665
490 KYD 0.8655
491 DTU 0.8655
492 KPL 0.8654
493 BZX 0.8649
494 T6C 0.8646
495 ALF 0.8645
496 CNH 0.8633
497 FUB 0.8628
498 3Z7 0.8626
499 TB6 0.8621
500 PAF 0.8618
501 FYU 0.8607
502 VNJ 0.8597
503 TMH 0.8589
504 2XX 0.8584
505 ITU 0.8584
506 NMJ 0.8581
507 ES6 0.8575
508 BXA 0.8573
509 14J 0.8568
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HK9; Ligand: 64O; 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: 5hk9.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HK9; Ligand: 64O; 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: 5hk9.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5HK9; Ligand: 64O; 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: 5hk9.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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