Receptor
PDB id Resolution Class Description Source Keywords
3DXW 2.41 Å EC: 5.1.-.- THE CRYSTAL STRUCTURE OF ALPHA-AMINO-EPSILON-CAPROLACTAM RAC ACHROMOBACTER OBAE COMPLEXED WITH EPSILON CAPROLACTAM ACHROMOBACTER OBAE FOLD-TYPE1 PYRIDOXAL-5-prime -PHOSPHATE DEPENDENT RACEMASE PYRIDPHOSPHATE ISOMERASE
Ref.: THE NOVEL STRUCTURE OF A PYRIDOXAL 5'-PHOSPHATE-DEP FOLD-TYPE I RACEMASE, ALPHA-AMINO-EPSILON-CAPROLACT RACEMASE FROM ACHROMOBACTER OBAE BIOCHEMISTRY V. 48 941 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ICC A:451;
B:451;
 Valid;
Valid;
 none;
none;
 submit data
113.158 C6 H11 N O C1CCC...
PLP A:450;
B:450;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DXW 2.41 Å EC: 5.1.-.- THE CRYSTAL STRUCTURE OF ALPHA-AMINO-EPSILON-CAPROLACTAM RAC ACHROMOBACTER OBAE COMPLEXED WITH EPSILON CAPROLACTAM ACHROMOBACTER OBAE FOLD-TYPE1 PYRIDOXAL-5-prime -PHOSPHATE DEPENDENT RACEMASE PYRIDPHOSPHATE ISOMERASE
Ref.: THE NOVEL STRUCTURE OF A PYRIDOXAL 5'-PHOSPHATE-DEP FOLD-TYPE I RACEMASE, ALPHA-AMINO-EPSILON-CAPROLACT RACEMASE FROM ACHROMOBACTER OBAE BIOCHEMISTRY V. 48 941 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DXW - ICC C6 H11 N O C1CCC(=O)N....
2 2ZUK - ICC C6 H11 N O C1CCC(=O)N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DXW - ICC C6 H11 N O C1CCC(=O)N....
2 2ZUK - ICC C6 H11 N O C1CCC(=O)N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DXW - ICC C6 H11 N O C1CCC(=O)N....
2 2ZUK - ICC C6 H11 N O C1CCC(=O)N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ICC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ICC 1 1
2 ACA ACA 1 0.757576
3 V1L 0.615385 0.892857
4 BAQ 0.6 0.892857
Similar Ligands (3D)
Ligand no: 1; Ligand: ICC; Similar ligands found: 684
No: Ligand Similarity coefficient
1 ECE 0.9946
2 CXL 0.9896
3 CYH 0.9887
4 HAI 0.9822
5 2IM 0.9749
6 7EX 0.9707
7 IPH 0.9696
8 FPI 0.9692
9 L60 0.9669
10 A2Q 0.9665
11 DUC 0.9627
12 2MH 0.9621
13 URA 0.9620
14 HPY 0.9617
15 9PO 0.9590
16 HRZ 0.9583
17 282 0.9580
18 MBN 0.9580
19 SYN 0.9575
20 APY 0.9567
21 HVK 0.9559
22 93B 0.9555
23 26D 0.9554
24 2AP 0.9553
25 WOT 0.9553
26 4AP 0.9549
27 3AP 0.9547
28 284 0.9531
29 AMC 0.9524
30 CRS 0.9523
31 0TR 0.9522
32 CYT 0.9519
33 1PT 0.9518
34 HBX 0.9515
35 LGA 0.9510
36 RCO 0.9496
37 40O 0.9494
38 1MR 0.9493
39 8CL 0.9492
40 GXE 0.9491
41 URF 0.9490
42 WBU 0.9485
43 ABN 0.9483
44 R8A 0.9474
45 NBE 0.9473
46 4JU 0.9471
47 IDH 0.9466
48 CAQ 0.9461
49 3ZQ 0.9457
50 KSW 0.9455
51 JZ3 0.9450
52 RSF 0.9448
53 BEW 0.9442
54 LG3 0.9442
55 CEJ 0.9433
56 XYP 0.9433
57 1AN 0.9431
58 B24 0.9428
59 8GF 0.9424
60 PYJ 0.9420
61 0CT 0.9419
62 PYG 0.9419
63 LG5 0.9417
64 FP2 0.9416
65 MWM 0.9411
66 HGQ 0.9409
67 1MC 0.9406
68 IDM 0.9405
69 93Q 0.9401
70 PLQ 0.9400
71 BVF 0.9399
72 FPN 0.9397
73 TDR 0.9395
74 4CH 0.9395
75 4ZE 0.9393
76 H3M 0.9393
77 4DX 0.9389
78 275 0.9389
79 34A 0.9388
80 A1U 0.9385
81 CIG 0.9382
82 HQE 0.9381
83 LXC 0.9381
84 3CH 0.9380
85 GVH 0.9376
86 IND 0.9373
87 BZF 0.9372
88 NK 0.9369
89 92Z 0.9366
90 MCT 0.9366
91 4JP 0.9365
92 BZI 0.9364
93 0R1 0.9361
94 3MC 0.9360
95 TTO 0.9360
96 JZ9 0.9359
97 TMT 0.9357
98 LZ1 0.9353
99 DA1 0.9353
100 XBZ 0.9353
101 ARB 0.9352
102 3FA 0.9350
103 2AF 0.9349
104 MPI 0.9349
105 2AC 0.9349
106 286 0.9348
107 LG4 0.9348
108 FFP 0.9348
109 DEN 0.9345
110 8LG 0.9345
111 GMN 0.9345
112 64K 0.9345
113 BML 0.9344
114 4HO 0.9344
115 KIV 0.9343
116 FPY 0.9342
117 B3R 0.9339
118 TH0 0.9338
119 XYS 0.9336
120 2MP 0.9334
121 0R0 0.9332
122 ICP 0.9332
123 PYD 0.9332
124 PCR 0.9332
125 M3T 0.9332
126 MBD 0.9330
127 IFM 0.9330
128 PXY 0.9329
129 RP7 0.9328
130 2C9 0.9326
131 7CZ 0.9325
132 MB3 0.9322
133 PY7 0.9320
134 XYD 0.9320
135 2MY 0.9320
136 ARA 0.9319
137 9CL 0.9318
138 JZ1 0.9318
139 FLM 0.9318
140 4H2 0.9318
141 HEW 0.9317
142 280 0.9313
143 4CL 0.9312
144 PYF 0.9310
145 0MK 0.9307
146 VAL 0.9303
147 TMZ 0.9301
148 PIH 0.9298
149 HHN 0.9295
150 4HS 0.9294
151 25R 0.9292
152 J1Z 0.9291
153 RIP 0.9291
154 L89 0.9287
155 4JJ 0.9287
156 DGY 0.9286
157 JZ2 0.9286
158 LMR 0.9285
159 MLA 0.9285
160 2CH 0.9282
161 5UC 0.9281
162 27Y 0.9276
163 JZ0 0.9275
164 HSL 0.9274
165 3CE 0.9273
166 MLI 0.9273
167 4XX 0.9266
168 HHQ 0.9265
169 2YU 0.9265
170 TM7 0.9264
171 285 0.9262
172 43M 0.9262
173 DFB 0.9258
174 76X 0.9257
175 FUC 0.9254
176 2CM 0.9253
177 EDG 0.9250
178 6MH 0.9249
179 R2B 0.9247
180 BR9 0.9239
181 FUL 0.9237
182 PRO 0.9233
183 6X8 0.9233
184 1CB 0.9232
185 HYN 0.9231
186 HTS 0.9230
187 OXE 0.9226
188 OXZ 0.9224
189 HT4 0.9222
190 4JN 0.9219
191 6UA 0.9216
192 ASP 0.9215
193 938 0.9215
194 3MH 0.9213
195 AHR 0.9212
196 HPA 0.9211
197 ALO 0.9210
198 5JC 0.9210
199 PRI 0.9209
200 BEN 0.9209
201 DMG 0.9209
202 AZF 0.9208
203 ATQ 0.9208
204 MWJ 0.9208
205 DUB 0.9208
206 1AB 0.9207
207 5MH 0.9206
208 MAK 0.9205
209 YHO 0.9200
210 TM4 0.9200
211 HGW 0.9195
212 24T 0.9193
213 2KT 0.9192
214 AX2 0.9191
215 SER 0.9189
216 YCP 0.9189
217 IOL 0.9187
218 DFU 0.9182
219 DTI 0.9182
220 DXX 0.9181
221 7HP 0.9178
222 4JO 0.9176
223 OAA 0.9175
224 ADE 0.9174
225 MLT 0.9173
226 13X 0.9171
227 HBA 0.9169
228 NEQ 0.9167
229 IUR 0.9161
230 3AY 0.9160
231 AKB 0.9160
232 WDL 0.9158
233 25T 0.9156
234 OXQ 0.9152
235 BEZ 0.9147
236 278 0.9147
237 O7U 0.9146
238 BR8 0.9145
239 THR 0.9145
240 NBZ 0.9145
241 BVC 0.9143
242 IMR 0.9142
243 GBD 0.9141
244 R1X 0.9140
245 NVI 0.9137
246 HY3 0.9136
247 23A 0.9135
248 GAG 0.9134
249 MRY 0.9133
250 BTE 0.9133
251 3PY 0.9131
252 1XX 0.9131
253 2DR 0.9130
254 23W 0.9129
255 3OH 0.9129
256 ES4 0.9128
257 NCA 0.9123
258 7WA 0.9120
259 JIF 0.9120
260 9DA 0.9118
261 MZ0 0.9118
262 10L 0.9115
263 9HX 0.9113
264 HVQ 0.9112
265 FUF 0.9110
266 2PC 0.9105
267 BAM 0.9104
268 PM6 0.9104
269 SAL 0.9103
270 T2C 0.9102
271 HIU 0.9102
272 6MP 0.9102
273 AMT 0.9102
274 3MT 0.9100
275 TLD 0.9097
276 6PC 0.9097
277 5AN 0.9094
278 NIO 0.9091
279 HDA 0.9091
280 Y8I 0.9090
281 MRZ 0.9090
282 XIX 0.9089
283 BE2 0.9088
284 MMZ 0.9088
285 ABE 0.9088
286 TFB 0.9083
287 C2A 0.9080
288 BP1 0.9077
289 HSE 0.9072
290 GIF 0.9070
291 DAB 0.9067
292 F81 0.9067
293 PCA 0.9066
294 YTB 0.9066
295 4XR 0.9066
296 KG7 0.9065
297 5ZE 0.9060
298 MZG 0.9060
299 4AX 0.9060
300 SEJ 0.9059
301 BVG 0.9057
302 1DH 0.9053
303 PZA 0.9053
304 4VP 0.9051
305 3U4 0.9051
306 GBL 0.9050
307 DSN 0.9049
308 AGK 0.9045
309 2RA 0.9045
310 UNU 0.9044
311 RIB 0.9044
312 ERH 0.9042
313 BZX 0.9042
314 4JL 0.9041
315 NOJ 0.9041
316 L3Q 0.9039
317 DMI 0.9039
318 HUI 0.9036
319 9TY 0.9035
320 BP9 0.9034
321 FYU 0.9033
322 51F 0.9033
323 FCB 0.9030
324 QSC 0.9023
325 7MH 0.9019
326 LDU 0.9017
327 94N 0.9016
328 A3B 0.9013
329 DBB 0.9013
330 URP 0.9012
331 C5J 0.9012
332 ES6 0.9011
333 MAN 0.9011
334 YAN 0.9010
335 24B 0.9010
336 ARW 0.9008
337 T6C 0.9007
338 2ZX 0.9007
339 E60 0.9004
340 MLM 0.8999
341 9X7 0.8999
342 DTL 0.8998
343 KOJ 0.8997
344 60P 0.8996
345 5AC 0.8994
346 FUB 0.8994
347 6SP 0.8994
348 RNS 0.8993
349 JBE 0.8993
350 SMB 0.8992
351 03W 0.8988
352 SIN 0.8988
353 192 0.8985
354 1AC 0.8982
355 FBA 0.8979
356 PBC 0.8976
357 CYS 0.8974
358 QOS 0.8972
359 3SK 0.8972
360 273 0.8971
361 F05 0.8970
362 LER 0.8969
363 MAE 0.8966
364 DE2 0.8965
365 P2D 0.8964
366 MFB 0.8963
367 IQ0 0.8963
368 BAL 0.8963
369 IP0 0.8963
370 VNJ 0.8960
371 RM4 0.8957
372 FLA 0.8957
373 XM0 0.8957
374 TAR 0.8955
375 G2F 0.8955
376 IT2 0.8954
377 ITN 0.8954
378 1LN 0.8954
379 CRN 0.8953
380 C2B 0.8951
381 DMJ 0.8950
382 P92 0.8949
383 SS2 0.8948
384 BNZ 0.8947
385 VGL 0.8947
386 FCA 0.8946
387 M58 0.8945
388 B20 0.8944
389 CXF 0.8943
390 PAE 0.8942
391 DCY 0.8939
392 MZW 0.8939
393 6AI 0.8939
394 8NY 0.8939
395 CIZ 0.8937
396 3Z7 0.8937
397 RSO 0.8935
398 HMU 0.8935
399 2XX 0.8935
400 9EW 0.8935
401 JZ7 0.8934
402 MZY 0.8934
403 98J 0.8933
404 265 0.8933
405 3ZS 0.8933
406 CEE 0.8932
407 ZZT 0.8932
408 FOA 0.8932
409 4SV 0.8931
410 SS1 0.8926
411 GLC 0.8922
412 9X6 0.8921
413 3TR 0.8921
414 SSN 0.8919
415 P3K 0.8917
416 HMH 0.8917
417 UY7 0.8916
418 LCN 0.8916
419 FP1 0.8913
420 PAF 0.8913
421 270 0.8911
422 PHB 0.8911
423 260 0.8908
424 JFD 0.8908
425 8EZ 0.8908
426 TP5 0.8907
427 261 0.8904
428 HHA 0.8903
429 Z6J 0.8903
430 PRS 0.8900
431 NCM 0.8900
432 DPR 0.8900
433 G4D 0.8899
434 2CK 0.8897
435 PHZ 0.8895
436 BNS 0.8892
437 SMV 0.8892
438 32O 0.8891
439 MNM 0.8890
440 ABA 0.8889
441 AX7 0.8889
442 JZ5 0.8889
443 ASN 0.8888
444 1P3 0.8888
445 PYC 0.8887
446 KYD 0.8885
447 JBN 0.8882
448 AAE 0.8881
449 2EZ 0.8879
450 40E 0.8878
451 AC0 0.8878
452 0PY 0.8878
453 ASO 0.8877
454 H4N 0.8876
455 3XX 0.8875
456 BSX 0.8874
457 MR3 0.8874
458 5MB 0.8873
459 TZE 0.8872
460 1WD 0.8872
461 TCZ 0.8871
462 6M4 0.8870
463 6HQ 0.8870
464 URQ 0.8870
465 NTN 0.8868
466 JZ4 0.8868
467 TH7 0.8866
468 14O 0.8864
469 F60 0.8863
470 C21 0.8861
471 5MI 0.8861
472 2K4 0.8859
473 HZP 0.8858
474 HOW 0.8857
475 QUZ 0.8857
476 ES9 0.8856
477 NSP 0.8855
478 47J 0.8855
479 JKE 0.8853
480 AUD 0.8852
481 3RK 0.8850
482 FK1 0.8849
483 2LP 0.8849
484 2MI 0.8848
485 RAM 0.8847
486 BUO 0.8846
487 5H1 0.8842
488 FW5 0.8841
489 RUU 0.8840
490 8H8 0.8838
491 PBE 0.8837
492 C2N 0.8833
493 3V4 0.8831
494 6F0 0.8828
495 NPY 0.8827
496 HYP 0.8827
497 G6D 0.8825
498 PEL 0.8824
499 0RW 0.8823
500 2AI 0.8823
501 4CS 0.8823
502 GOO 0.8822
503 2MZ 0.8822
504 S76 0.8822
505 SVN 0.8821
506 4MZ 0.8821
507 GRE 0.8820
508 LAC 0.8818
509 271 0.8817
510 1MZ 0.8815
511 BGC 0.8815
512 2OP 0.8814
513 NMJ 0.8813
514 NOY 0.8812
515 BUA 0.8811
516 M1A 0.8810
517 KPL 0.8810
518 3OC 0.8810
519 ALA 0.8809
520 NXA 0.8809
521 69O 0.8808
522 DTT 0.8808
523 OHG 0.8807
524 GAL 0.8807
525 TBP 0.8804
526 P1R 0.8803
527 OXL 0.8803
528 4JM 0.8800
529 11S 0.8799
530 4PW 0.8797
531 1DU 0.8797
532 TZC 0.8795
533 34V 0.8794
534 GLU 0.8793
535 FAN 0.8793
536 HY1 0.8790
537 9YL 0.8789
538 GOL 0.8787
539 7WV 0.8786
540 Q88 0.8785
541 3HA 0.8785
542 NVA 0.8780
543 IFL 0.8778
544 PRY 0.8778
545 TLA 0.8778
546 OXM 0.8778
547 HLR 0.8777
548 XAN 0.8776
549 2ZV 0.8775
550 XXR 0.8774
551 H8N 0.8773
552 DGJ 0.8773
553 9DG 0.8768
554 DAL 0.8767
555 DCD 0.8767
556 PYR 0.8766
557 3F0 0.8765
558 6KX 0.8763
559 LRH 0.8762
560 GUN 0.8762
561 PEA 0.8760
562 SRT 0.8759
563 IF7 0.8758
564 3M0 0.8757
565 25W 0.8755
566 OXD 0.8754
567 HX3 0.8751
568 CP 0.8750
569 FPK 0.8749
570 12M 0.8747
571 3NT 0.8747
572 5KX 0.8746
573 EXO 0.8745
574 ABV 0.8739
575 67N 0.8738
576 GAB 0.8738
577 JZ6 0.8737
578 HCS 0.8736
579 PAV 0.8736
580 NAK 0.8735
581 BU4 0.8734
582 DTU 0.8734
583 AC5 0.8733
584 DAS 0.8732
585 1WG 0.8729
586 GIO 0.8726
587 DBH 0.8724
588 2A7 0.8722
589 IOM 0.8722
590 JAE 0.8722
591 82I 0.8721
592 BUQ 0.8720
593 VAH 0.8718
594 NPO 0.8716
595 BDR 0.8711
596 2HE 0.8707
597 6M9 0.8706
598 IVA 0.8697
599 4ZC 0.8695
600 GLA 0.8692
601 1DW 0.8690
602 GLL 0.8690
603 AZA 0.8689
604 FCN 0.8689
605 B53 0.8688
606 A2F 0.8686
607 BDF 0.8684
608 45C 0.8682
609 6M1 0.8680
610 BOA 0.8678
611 TMH 0.8676
612 ES0 0.8674
613 SNE 0.8674
614 CHT 0.8672
615 150 0.8671
616 HGY 0.8671
617 3HB 0.8670
618 2CQ 0.8670
619 ICN 0.8669
620 H76 0.8669
621 BAE 0.8669
622 SWD 0.8665
623 1DQ 0.8663
624 GYE 0.8661
625 IGA 0.8660
626 8GC 0.8660
627 1LQ 0.8660
628 AZG 0.8659
629 XLS 0.8658
630 5Q0 0.8658
631 ILE 0.8657
632 ES3 0.8656
633 Z82 0.8654
634 ZZ3 0.8654
635 3DO 0.8653
636 HIO 0.8653
637 7B4 0.8652
638 5HN 0.8651
639 OVV 0.8648
640 3DM 0.8647
641 CWM 0.8647
642 SJ5 0.8646
643 0CU 0.8646
644 290 0.8645
645 PA1 0.8644
646 53C 0.8640
647 SVJ 0.8640
648 XUL 0.8635
649 HH5 0.8635
650 CSS 0.8632
651 GLF 0.8631
652 5SG 0.8628
653 141 0.8627
654 SOE 0.8624
655 GXL 0.8620
656 X6X 0.8620
657 6JN 0.8620
658 N5J 0.8619
659 717 0.8619
660 3AB 0.8618
661 CFP 0.8618
662 1XM 0.8617
663 5CU 0.8616
664 BMA 0.8615
665 MFU 0.8615
666 5IQ 0.8614
667 3MA 0.8610
668 HSM 0.8610
669 3BZ 0.8602
670 AC6 0.8588
671 GIV 0.8586
672 PTO 0.8580
673 TNE 0.8576
674 GAF 0.8574
675 1SQ 0.8568
676 5NU 0.8566
677 I1N 0.8551
678 LGC 0.8551
679 WCE 0.8546
680 TC7 0.8541
681 PYZ 0.8531
682 KBG 0.8525
683 4NC 0.8518
684 HLT 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DXW; Ligand: ICC; 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: 3dxw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DXW; Ligand: ICC; 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: 3dxw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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