Receptor
PDB id Resolution Class Description Source Keywords
4XDV 2.25 Å EC: 3.3.2.8 CRYSTAL STRUCTURE OF THE L74F/M78V/I80V/L114F MUTANT OF LEH WITH CYCLOHEXANEDIOL RHODOCOCCUS ERYTHROPOLIS EPOXIDE HYDROLASE HYDROLASE
Ref.: RESHAPING AN ENZYME BINDING POCKET FOR ENHANCED AND STEREOSELECTIVITY: USE OF SMALLEST AMINO ACID ALPHA DIRECTED EVOLUTION ANGEW.CHEM.INT.ED.ENGL. V. 54 12410 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
40O B:201;
D:201;
C:201;
A:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
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116.158 C6 H12 O2 C1CC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NWW 1.2 Å EC: 3.3.2.8 LIMONENE-1,2-EPOXIDE HYDROLASE RHODOCOCCUS ERYTHROPOLIS EPOXIDE HYDROLASE HYDROLASE
Ref.: STRUCTURE OF RHODOCOCCUS ERYTHROPOLIS LIMONENE-1,2-HYDROLASE REVEALS A NOVEL ACTIVE SITE EMBO J. V. 22 2583 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XBY - 3ZS C5 H8 O C1C[C@@H]2....
2 5YNG - 3ZS C5 H8 O C1C[C@@H]2....
3 1NWW - HPN C7 H15 N O CCCCCCC(=O....
4 4XBT - 3ZQ C6 H12 O2 C1CC[C@@H]....
5 5YQT - 3ZS C5 H8 O C1C[C@@H]2....
6 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
7 4XDV - 40O C6 H12 O2 C1CC[C@H](....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XBY - 3ZS C5 H8 O C1C[C@@H]2....
2 5YNG - 3ZS C5 H8 O C1C[C@@H]2....
3 1NWW - HPN C7 H15 N O CCCCCCC(=O....
4 4XBT - 3ZQ C6 H12 O2 C1CC[C@@H]....
5 5YQT - 3ZS C5 H8 O C1C[C@@H]2....
6 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
7 4XDV - 40O C6 H12 O2 C1CC[C@H](....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4XBY - 3ZS C5 H8 O C1C[C@@H]2....
2 5YNG - 3ZS C5 H8 O C1C[C@@H]2....
3 1NWW - HPN C7 H15 N O CCCCCCC(=O....
4 4XBT - 3ZQ C6 H12 O2 C1CC[C@@H]....
5 5YQT - 3ZS C5 H8 O C1C[C@@H]2....
6 1NU3 - VPR C8 H17 N O CCCC(CCC)C....
7 4XDV - 40O C6 H12 O2 C1CC[C@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 40O; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 40O 1 1
2 3ZQ 1 1
3 4DX 0.5 0.64
4 YEG 0.4375 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: 40O; Similar ligands found: 740
No: Ligand Similarity coefficient
1 93Q 1.0000
2 HTS 1.0000
3 8LG 1.0000
4 FP2 1.0000
5 76X 1.0000
6 L89 1.0000
7 938 1.0000
8 92Z 1.0000
9 2AF 1.0000
10 BEW 1.0000
11 YAN 1.0000
12 JZ0 1.0000
13 OXE 1.0000
14 1AN 1.0000
15 CAQ 1.0000
16 2CH 1.0000
17 MB3 0.9992
18 6X8 0.9939
19 KSW 0.9939
20 DTI 0.9929
21 0TR 0.9925
22 URF 0.9877
23 7CZ 0.9867
24 WBU 0.9845
25 JZ3 0.9827
26 URA 0.9813
27 ICP 0.9800
28 4HO 0.9790
29 1MC 0.9783
30 PYD 0.9763
31 DXX 0.9762
32 NK 0.9762
33 286 0.9756
34 MCT 0.9753
35 XYD 0.9753
36 JZ2 0.9750
37 2MP 0.9742
38 MWM 0.9739
39 DMI 0.9739
40 TMT 0.9736
41 4ZE 0.9733
42 26D 0.9730
43 XBZ 0.9728
44 A1U 0.9718
45 34A 0.9718
46 2AC 0.9717
47 R8A 0.9715
48 TDR 0.9714
49 5MH 0.9713
50 JZ1 0.9711
51 TH0 0.9709
52 4JJ 0.9709
53 0R0 0.9708
54 RCO 0.9707
55 CRS 0.9704
56 TM7 0.9703
57 TMZ 0.9703
58 PYG 0.9701
59 QOS 0.9701
60 4JO 0.9701
61 5UC 0.9698
62 CYT 0.9697
63 MZG 0.9696
64 43M 0.9692
65 3CH 0.9691
66 2YU 0.9687
67 4CL 0.9687
68 LG3 0.9685
69 ECE 0.9682
70 MMZ 0.9677
71 BR9 0.9677
72 8GF 0.9672
73 HT4 0.9671
74 A2Q 0.9669
75 IPH 0.9668
76 MWJ 0.9668
77 27Y 0.9668
78 J1Z 0.9661
79 3MC 0.9654
80 HGQ 0.9641
81 3FA 0.9639
82 5JC 0.9639
83 LG5 0.9637
84 MBD 0.9636
85 HSL 0.9635
86 0CT 0.9634
87 H3M 0.9628
88 DAB 0.9627
89 2C9 0.9625
90 BVF 0.9623
91 4AX 0.9619
92 FFP 0.9614
93 IUR 0.9612
94 GMN 0.9602
95 2CM 0.9592
96 TLD 0.9580
97 2MY 0.9574
98 GVH 0.9574
99 IND 0.9573
100 FLM 0.9570
101 4XX 0.9568
102 9PO 0.9563
103 DUB 0.9559
104 HRZ 0.9557
105 CIG 0.9557
106 Y8I 0.9555
107 4JP 0.9552
108 V1L 0.9549
109 BZF 0.9543
110 6MH 0.9542
111 RSF 0.9541
112 3CE 0.9539
113 0R1 0.9537
114 BZI 0.9537
115 CEJ 0.9537
116 CYH 0.9535
117 1XX 0.9534
118 MPI 0.9529
119 M3T 0.9526
120 HPY 0.9526
121 TM4 0.9524
122 IDM 0.9523
123 4H2 0.9522
124 DEN 0.9521
125 LGA 0.9519
126 HEW 0.9518
127 FPY 0.9517
128 2AP 0.9514
129 HVK 0.9514
130 IDH 0.9510
131 B3R 0.9509
132 1PT 0.9506
133 WOT 0.9506
134 3MH 0.9506
135 SER 0.9503
136 3AP 0.9503
137 2KT 0.9503
138 7EX 0.9501
139 4AP 0.9501
140 HYN 0.9501
141 DUC 0.9499
142 LZ1 0.9497
143 ICC 0.9494
144 NEQ 0.9487
145 F05 0.9485
146 24T 0.9483
147 1WG 0.9482
148 XYS 0.9480
149 ARA 0.9473
150 KG7 0.9473
151 XYP 0.9473
152 DGY 0.9464
153 275 0.9460
154 BTE 0.9453
155 MAK 0.9452
156 ADE 0.9451
157 RIP 0.9449
158 HHQ 0.9449
159 284 0.9438
160 JZ9 0.9436
161 FUC 0.9428
162 DTL 0.9428
163 HPA 0.9424
164 150 0.9420
165 CXL 0.9420
166 GBD 0.9416
167 L60 0.9415
168 9EW 0.9413
169 2IM 0.9411
170 E60 0.9411
171 7HP 0.9408
172 OXL 0.9407
173 FUF 0.9406
174 9DA 0.9404
175 280 0.9403
176 DBB 0.9403
177 A3B 0.9403
178 9HX 0.9402
179 2RA 0.9400
180 PYR 0.9400
181 SVN 0.9398
182 6MP 0.9398
183 OXM 0.9396
184 2CQ 0.9394
185 285 0.9391
186 7WA 0.9389
187 ES4 0.9385
188 HLR 0.9380
189 MBN 0.9377
190 0MK 0.9372
191 DFU 0.9370
192 MLI 0.9368
193 93B 0.9367
194 13X 0.9366
195 MLA 0.9366
196 64K 0.9365
197 XIX 0.9364
198 YHO 0.9364
199 45C 0.9364
200 8CL 0.9362
201 LXC 0.9361
202 SMB 0.9360
203 HAI 0.9360
204 MLT 0.9356
205 ABE 0.9355
206 DSN 0.9355
207 6UA 0.9349
208 10L 0.9346
209 OXQ 0.9346
210 2PC 0.9345
211 RP7 0.9345
212 PM6 0.9343
213 B20 0.9340
214 278 0.9334
215 FUL 0.9333
216 F4Z 0.9333
217 25T 0.9332
218 EDG 0.9331
219 94N 0.9327
220 WDL 0.9327
221 1AC 0.9325
222 260 0.9325
223 SWD 0.9323
224 23W 0.9320
225 FYU 0.9320
226 ALO 0.9319
227 TC7 0.9318
228 4JU 0.9317
229 2MH 0.9317
230 4CH 0.9315
231 6HQ 0.9314
232 FOA 0.9314
233 YTB 0.9313
234 BNZ 0.9313
235 0RW 0.9312
236 OXD 0.9310
237 SAL 0.9309
238 PHZ 0.9308
239 L3Q 0.9308
240 HMU 0.9306
241 4HS 0.9303
242 3AY 0.9299
243 12M 0.9298
244 Z6J 0.9294
245 LER 0.9290
246 3Z7 0.9289
247 AHR 0.9285
248 5ZE 0.9285
249 HGY 0.9284
250 BAQ 0.9283
251 GAG 0.9282
252 VAL 0.9281
253 ARB 0.9280
254 0PY 0.9276
255 AMC 0.9273
256 265 0.9273
257 AX2 0.9273
258 BR8 0.9272
259 5AC 0.9269
260 282 0.9269
261 DPR 0.9269
262 SMV 0.9267
263 BP1 0.9266
264 GXE 0.9260
265 THR 0.9260
266 1DW 0.9255
267 2ZX 0.9255
268 MRY 0.9254
269 OAA 0.9253
270 3PY 0.9252
271 BEZ 0.9251
272 JBN 0.9245
273 PYC 0.9245
274 23A 0.9245
275 JBE 0.9243
276 39J 0.9243
277 FPN 0.9239
278 9TY 0.9239
279 HIU 0.9236
280 6M4 0.9235
281 24B 0.9235
282 HHN 0.9234
283 BE2 0.9234
284 JAB 0.9233
285 PLQ 0.9231
286 5Y9 0.9231
287 PRO 0.9231
288 HMH 0.9228
289 PYM 0.9228
290 MLM 0.9227
291 NSP 0.9226
292 BUO 0.9223
293 TZC 0.9222
294 03W 0.9220
295 6M9 0.9219
296 ERH 0.9218
297 192 0.9213
298 TFB 0.9212
299 BEN 0.9210
300 3XX 0.9209
301 NCA 0.9207
302 SEJ 0.9207
303 HQE 0.9207
304 3MT 0.9206
305 ES6 0.9206
306 8H8 0.9205
307 T6C 0.9199
308 DA1 0.9198
309 ASP 0.9198
310 FCA 0.9196
311 P1R 0.9193
312 IQ0 0.9192
313 SYN 0.9192
314 ABN 0.9191
315 PCR 0.9190
316 ZZT 0.9190
317 DE2 0.9186
318 3U4 0.9185
319 VNJ 0.9184
320 TH7 0.9183
321 HSE 0.9182
322 NPY 0.9181
323 4ZC 0.9181
324 QUZ 0.9181
325 KIV 0.9180
326 HY3 0.9178
327 25R 0.9178
328 CYS 0.9178
329 LG4 0.9177
330 1DH 0.9176
331 FPK 0.9175
332 BML 0.9173
333 3SK 0.9173
334 47J 0.9172
335 6SP 0.9171
336 IFM 0.9171
337 TP5 0.9170
338 R1X 0.9168
339 R2B 0.9168
340 6AI 0.9168
341 NXA 0.9165
342 LAC 0.9162
343 4SV 0.9159
344 AMT 0.9157
345 NBZ 0.9156
346 NIO 0.9155
347 LDU 0.9154
348 GBL 0.9152
349 PYF 0.9152
350 2DR 0.9152
351 DMG 0.9151
352 PIH 0.9150
353 FUB 0.9149
354 PRS 0.9148
355 O7U 0.9148
356 RAM 0.9147
357 PAV 0.9146
358 60P 0.9144
359 M2H 0.9143
360 2CK 0.9143
361 HUI 0.9142
362 F5B 0.9140
363 TTO 0.9140
364 PXY 0.9140
365 9CL 0.9138
366 1XN 0.9137
367 NCM 0.9136
368 HBX 0.9134
369 C21 0.9133
370 AKB 0.9133
371 32O 0.9131
372 C5J 0.9131
373 35C 0.9129
374 QFH 0.9124
375 7MH 0.9122
376 NVI 0.9121
377 IMR 0.9119
378 BAM 0.9117
379 APY 0.9116
380 FPI 0.9114
381 ABA 0.9113
382 CIZ 0.9109
383 PRI 0.9104
384 2XX 0.9104
385 AZF 0.9104
386 1WD 0.9104
387 T2C 0.9101
388 JKE 0.9100
389 4JN 0.9099
390 ATQ 0.9098
391 XXR 0.9094
392 1AB 0.9093
393 LMR 0.9092
394 PAF 0.9092
395 BZX 0.9091
396 HGW 0.9087
397 TAR 0.9085
398 3SY 0.9083
399 CRN 0.9081
400 C2N 0.9080
401 SGL 0.9078
402 7WV 0.9077
403 QSC 0.9076
404 RIB 0.9073
405 8EZ 0.9073
406 H76 0.9072
407 1MR 0.9071
408 ICN 0.9070
409 HOW 0.9068
410 5Q0 0.9066
411 PZA 0.9066
412 MR3 0.9064
413 ES9 0.9063
414 2OP 0.9062
415 ADZ 0.9061
416 6PC 0.9061
417 5MB 0.9055
418 2AI 0.9052
419 OXZ 0.9051
420 F81 0.9050
421 O72 0.9049
422 1NP 0.9045
423 HQY 0.9042
424 GOL 0.9040
425 5SG 0.9040
426 JPZ 0.9039
427 ES1 0.9039
428 KPL 0.9039
429 KYD 0.9038
430 4YS 0.9034
431 IOL 0.9034
432 5IQ 0.9034
433 N5J 0.9034
434 1LM 0.9034
435 ADK 0.9034
436 EQT 0.9032
437 VGL 0.9031
438 WTZ 0.9031
439 NAK 0.9030
440 ALA 0.9030
441 AZA 0.9030
442 5MP 0.9029
443 MFB 0.9029
444 TCZ 0.9026
445 5H1 0.9026
446 DFB 0.9026
447 1LQ 0.9025
448 PBE 0.9024
449 JBH 0.9023
450 AGK 0.9023
451 C2A 0.9022
452 GIF 0.9021
453 GUN 0.9021
454 JIF 0.9020
455 1MZ 0.9019
456 TLA 0.9018
457 2MZ 0.9018
458 BDR 0.9017
459 A2F 0.9016
460 F60 0.9015
461 6AP 0.9014
462 24W 0.9014
463 G6D 0.9014
464 25W 0.9013
465 3TR 0.9012
466 MZW 0.9009
467 1SQ 0.9008
468 FK1 0.9008
469 DAS 0.9007
470 23B 0.9007
471 4MZ 0.9006
472 VAH 0.9004
473 290 0.9004
474 261 0.9003
475 9DG 0.9003
476 ASN 0.9002
477 1CB 0.9001
478 PYJ 0.9001
479 3MA 0.8999
480 IGA 0.8998
481 PPF 0.8997
482 ALQ 0.8996
483 BOA 0.8995
484 DAL 0.8994
485 H4N 0.8993
486 XAN 0.8992
487 PY7 0.8991
488 HBR 0.8991
489 1LN 0.8990
490 HBS 0.8987
491 DCD 0.8985
492 FLA 0.8985
493 11S 0.8985
494 M58 0.8985
495 7B4 0.8982
496 3OH 0.8980
497 AC5 0.8979
498 14O 0.8978
499 NBE 0.8977
500 2K4 0.8976
501 BVC 0.8973
502 5MI 0.8971
503 BHO 0.8971
504 TAY 0.8970
505 82I 0.8970
506 EXO 0.8969
507 1XM 0.8968
508 ITN 0.8967
509 3ZS 0.8965
510 GOO 0.8965
511 8NY 0.8965
512 FP1 0.8963
513 NIS 0.8962
514 UNU 0.8961
515 AAE 0.8960
516 P3K 0.8959
517 51F 0.8957
518 DCY 0.8955
519 IP0 0.8955
520 AZG 0.8954
521 7W4 0.8954
522 3M0 0.8953
523 98J 0.8953
524 7HQ 0.8953
525 YH7 0.8950
526 141 0.8949
527 NTN 0.8947
528 I3A 0.8946
529 34V 0.8946
530 CHT 0.8944
531 69O 0.8943
532 3F0 0.8940
533 NVA 0.8936
534 MRZ 0.8935
535 5KX 0.8934
536 BVG 0.8933
537 DX4 0.8932
538 HLT 0.8930
539 6KX 0.8929
540 RM4 0.8927
541 BSX 0.8925
542 P2D 0.8923
543 4XH 0.8922
544 TBP 0.8921
545 CFP 0.8921
546 KOJ 0.8920
547 B24 0.8912
548 1DU 0.8910
549 FCB 0.8909
550 MZ0 0.8906
551 PAE 0.8904
552 YCP 0.8901
553 ISN 0.8900
554 273 0.8899
555 TF4 0.8899
556 HH5 0.8898
557 B53 0.8897
558 JFD 0.8894
559 5RG 0.8894
560 3GR 0.8894
561 AX7 0.8892
562 270 0.8892
563 KKN 0.8892
564 HCS 0.8892
565 HX3 0.8890
566 BAE 0.8889
567 PRY 0.8886
568 IT2 0.8885
569 RNS 0.8884
570 JZ4 0.8880
571 XQG 0.8876
572 6F0 0.8872
573 M1A 0.8870
574 9X7 0.8867
575 HVQ 0.8865
576 3DO 0.8864
577 2LP 0.8864
578 ILE 0.8861
579 DTT 0.8860
580 TMH 0.8859
581 S76 0.8859
582 XM0 0.8858
583 MAE 0.8856
584 KJY 0.8852
585 URP 0.8851
586 5WV 0.8850
587 2ZV 0.8849
588 5NU 0.8849
589 ES7 0.8848
590 3RK 0.8848
591 4XR 0.8847
592 RUU 0.8845
593 GRE 0.8845
594 DBH 0.8843
595 NOJ 0.8843
596 2A7 0.8840
597 5M0 0.8840
598 PTO 0.8839
599 ABV 0.8838
600 SIN 0.8836
601 TNE 0.8835
602 2MI 0.8834
603 ARW 0.8830
604 54G 0.8830
605 UYA 0.8829
606 3HA 0.8828
607 ASO 0.8828
608 LRH 0.8828
609 BAL 0.8825
610 ES3 0.8824
611 MZY 0.8822
612 5MK 0.8821
613 2EZ 0.8817
614 4PW 0.8813
615 3HR 0.8813
616 5AN 0.8809
617 SVJ 0.8808
618 FBA 0.8806
619 JZ5 0.8804
620 WOO 0.8801
621 Q88 0.8800
622 DMJ 0.8800
623 GTQ 0.8800
624 ZZ3 0.8798
625 4VP 0.8798
626 MAN 0.8797
627 M1E 0.8791
628 3NT 0.8791
629 0CU 0.8790
630 UY7 0.8789
631 AC0 0.8788
632 HZP 0.8786
633 BUA 0.8785
634 ODV 0.8784
635 9TZ 0.8783
636 HBA 0.8783
637 TZZ 0.8782
638 IFL 0.8781
639 PCA 0.8780
640 OHG 0.8778
641 MSN 0.8777
642 5B1 0.8773
643 2HE 0.8773
644 HIO 0.8772
645 SHG 0.8770
646 AOA 0.8769
647 67N 0.8768
648 GXV 0.8767
649 4CS 0.8767
650 PBC 0.8767
651 DTU 0.8766
652 CAE 0.8766
653 GYE 0.8765
654 3AB 0.8764
655 GLC 0.8763
656 LCN 0.8763
657 GIO 0.8762
658 CP 0.8762
659 4JL 0.8759
660 HYP 0.8758
661 INS 0.8753
662 DGJ 0.8751
663 6M1 0.8749
664 3HB 0.8744
665 IF7 0.8744
666 GAB 0.8741
667 XUL 0.8740
668 MNM 0.8740
669 1DQ 0.8735
670 OVV 0.8733
671 BP9 0.8733
672 G2F 0.8732
673 FCN 0.8726
674 G4D 0.8721
675 3WA 0.8719
676 F0J 0.8718
677 3DM 0.8718
678 14J 0.8713
679 PYZ 0.8712
680 OEM 0.8710
681 AUD 0.8707
682 3BZ 0.8707
683 5CU 0.8707
684 TZE 0.8703
685 4M0 0.8701
686 PXL 0.8700
687 BHA 0.8699
688 SS1 0.8698
689 URQ 0.8697
690 40E 0.8697
691 HHA 0.8694
692 9MG 0.8693
693 HV2 0.8692
694 GLU 0.8692
695 6LW 0.8692
696 DOB 0.8687
697 8S0 0.8686
698 7VJ 0.8686
699 DIE 0.8685
700 C2B 0.8684
701 UEG 0.8680
702 MMA 0.8680
703 FA0 0.8679
704 ALL 0.8676
705 8X3 0.8675
706 SS2 0.8674
707 BUQ 0.8673
708 CGB 0.8671
709 BCP 0.8670
710 ETF 0.8667
711 53C 0.8665
712 DQN 0.8665
713 NOY 0.8660
714 RM1 0.8658
715 BMA 0.8654
716 HXX 0.8643
717 CNL 0.8638
718 6CS 0.8636
719 5WX 0.8634
720 SRT 0.8629
721 FAN 0.8621
722 V55 0.8615
723 TAN 0.8615
724 G3F 0.8609
725 NMJ 0.8608
726 NTM 0.8606
727 GAL 0.8602
728 3DY 0.8595
729 LGC 0.8588
730 GCS 0.8585
731 ALF 0.8585
732 BGC 0.8582
733 ISE 0.8572
734 MFU 0.8566
735 OXC 0.8562
736 8GC 0.8550
737 TB0 0.8543
738 LSA 0.8539
739 IHG 0.8538
740 PHB 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NWW; Ligand: HPN; 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: 1nww.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NWW; Ligand: HPN; 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: 1nww.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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