Receptor
PDB id Resolution Class Description Source Keywords
3CHT 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DI-IRON AURF WITH PARTIALLY BOUND LIGAN STREPTOMYCES THIOLUTEUS DI-IRON OXYGENASE OXIDOREDUCTASE
Ref.: IN VITRO RECONSTITUTION AND CRYSTAL STRUCTURE OF P-AMINOBENZOATE N-OXYGENASE (AURF) INVOLVED IN AURE BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 6858 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4795_4796_ A:501;
 Part of Protein;
 none;
 submit data
n/a n/a
4797_ A:501;
 Invalid;
 none;
 submit data
n/a n/a
4810_4811_ B:501;
 Part of Protein;
 none;
 submit data
n/a n/a
4812_ B:501;
 Invalid;
 none;
 submit data
n/a n/a
4NB A:502;
 Valid;
 none;
 submit data
167.119 C7 H5 N O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CHT 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DI-IRON AURF WITH PARTIALLY BOUND LIGAN STREPTOMYCES THIOLUTEUS DI-IRON OXYGENASE OXIDOREDUCTASE
Ref.: IN VITRO RECONSTITUTION AND CRYSTAL STRUCTURE OF P-AMINOBENZOATE N-OXYGENASE (AURF) INVOLVED IN AURE BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 6858 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4NB; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 4NB 1 1
2 AAN 0.473684 0.914286
3 NPO 0.454545 0.8
4 BPN 0.416667 0.777778
5 PPN 0.409091 0.761905
6 K4V 0.4 0.837838
Similar Ligands (3D)
Ligand no: 1; Ligand: 4NB; Similar ligands found: 678
No: Ligand Similarity coefficient
1 LQ2 0.9985
2 SNO 0.9871
3 4BZ 0.9850
4 BZ2 0.9776
5 PNZ 0.9763
6 ICB 0.9730
7 ANN 0.9717
8 S7J 0.9715
9 1F1 0.9694
10 FBF 0.9693
11 RNO 0.9689
12 3AE 0.9687
13 LR5 0.9685
14 E5X 0.9684
15 12T 0.9665
16 L14 0.9662
17 ESX 0.9652
18 ESP 0.9636
19 4WL 0.9608
20 SN4 0.9601
21 6NT 0.9600
22 3A9 0.9586
23 JAW 0.9582
24 5NI 0.9568
25 2HU 0.9566
26 0HN 0.9562
27 6NI 0.9560
28 4NM 0.9555
29 4ZA 0.9554
30 2ZM 0.9548
31 JB8 0.9545
32 F4E 0.9540
33 JDN 0.9540
34 4P5 0.9536
35 5LA 0.9532
36 AN3 0.9529
37 4NZ 0.9527
38 0HO 0.9527
39 3NY 0.9516
40 ABI 0.9509
41 4BL 0.9507
42 AM4 0.9498
43 4BY 0.9495
44 MSR 0.9486
45 259 0.9481
46 6KT 0.9477
47 15N 0.9458
48 36E 0.9453
49 HHI 0.9443
50 E1T 0.9438
51 I3E 0.9434
52 0JD 0.9434
53 A7N 0.9433
54 4CM 0.9430
55 6FZ 0.9423
56 428 0.9421
57 2HC 0.9418
58 3ZB 0.9417
59 SNU 0.9402
60 8WO 0.9401
61 BZ3 0.9397
62 SLS 0.9396
63 AMH 0.9393
64 TCA 0.9392
65 TZF 0.9383
66 GJP 0.9377
67 4RU 0.9373
68 UNJ 0.9372
69 1HN 0.9371
70 94W 0.9366
71 PPY 0.9365
72 CWJ 0.9364
73 1IT 0.9357
74 9CA 0.9355
75 TIU 0.9354
76 GO2 0.9344
77 X0U 0.9343
78 2BG 0.9340
79 HIS 0.9339
80 9ZE 0.9338
81 M4S 0.9333
82 27B 0.9331
83 5OB 0.9328
84 PHB 0.9327
85 3VS 0.9326
86 A5E 0.9318
87 9FL 0.9316
88 EVF 0.9315
89 8ZE 0.9312
90 PAB 0.9303
91 XIY 0.9301
92 4MA 0.9297
93 AOT 0.9296
94 CPZ 0.9296
95 TYL 0.9295
96 Z82 0.9295
97 PBZ 0.9286
98 5XC 0.9285
99 BNL 0.9285
100 HBD 0.9281
101 HDH 0.9280
102 C1M 0.9277
103 174 0.9276
104 XCG 0.9276
105 1M2 0.9270
106 4LW 0.9267
107 826 0.9259
108 ESI 0.9258
109 N91 0.9257
110 0BP 0.9255
111 S0E 0.9249
112 2QC 0.9249
113 PO6 0.9248
114 MQN 0.9246
115 3VX 0.9243
116 YZM 0.9242
117 J6W 0.9241
118 P72 0.9238
119 FBB 0.9238
120 SSC 0.9232
121 4JQ 0.9232
122 PIM 0.9232
123 1Y6 0.9222
124 3R4 0.9222
125 VC3 0.9219
126 CH9 0.9218
127 TMG 0.9217
128 XIZ 0.9216
129 N1E 0.9216
130 K2T 0.9212
131 6FB 0.9212
132 363 0.9211
133 4I8 0.9210
134 4JC 0.9210
135 J9N 0.9208
136 CLW 0.9206
137 N2I 0.9201
138 6RQ 0.9201
139 AES 0.9198
140 ET2 0.9195
141 KBZ 0.9193
142 MAJ 0.9191
143 KTW 0.9189
144 E7S 0.9182
145 Z13 0.9181
146 AZM 0.9180
147 AC6 0.9180
148 7O4 0.9174
149 5QY 0.9171
150 IWT 0.9168
151 D48 0.9167
152 A7H 0.9166
153 9R5 0.9166
154 JLZ 0.9164
155 AA 0.9164
156 F9Y 0.9164
157 N4E 0.9163
158 URO 0.9161
159 KMY 0.9161
160 SW7 0.9160
161 OOG 0.9160
162 3PF 0.9159
163 PIY 0.9158
164 8XL 0.9158
165 F4K 0.9156
166 HX4 0.9156
167 0TU 0.9155
168 36R 0.9153
169 PZM 0.9150
170 3HG 0.9149
171 TGX 0.9148
172 MPV 0.9147
173 ANF 0.9147
174 3W8 0.9142
175 HA5 0.9141
176 J9Q 0.9139
177 VGD 0.9138
178 QBP 0.9138
179 ES2 0.9137
180 1L5 0.9135
181 DVQ 0.9133
182 INO 0.9129
183 SKF 0.9129
184 ZEC 0.9128
185 4YO 0.9127
186 15E 0.9124
187 PJW 0.9122
188 KDV 0.9122
189 AMS 0.9122
190 L22 0.9120
191 BZJ 0.9112
192 DE5 0.9107
193 DZA 0.9107
194 P9P 0.9104
195 HC4 0.9102
196 DOB 0.9101
197 BPY 0.9099
198 QIV 0.9097
199 1P8 0.9096
200 4FA 0.9096
201 2FY 0.9095
202 FA0 0.9093
203 36Y 0.9092
204 DHB 0.9091
205 FQX 0.9091
206 4J8 0.9091
207 THA 0.9089
208 TSU 0.9085
209 FUD 0.9082
210 5VM 0.9081
211 CHB 0.9078
212 OTR 0.9078
213 J5I 0.9077
214 4M0 0.9076
215 YRL 0.9075
216 IHB 0.9074
217 9FE 0.9073
218 XDK 0.9072
219 JG8 0.9070
220 G3E 0.9070
221 7MW 0.9069
222 GNM 0.9069
223 6TZ 0.9068
224 4AA 0.9064
225 DHR 0.9063
226 SE2 0.9062
227 EN1 0.9062
228 ZYX 0.9061
229 EUE 0.9060
230 K3D 0.9059
231 8NB 0.9058
232 H42 0.9056
233 ODO 0.9056
234 Y3L 0.9056
235 97T 0.9053
236 FHB 0.9053
237 FZM 0.9052
238 6QF 0.9050
239 GZ2 0.9049
240 HQJ 0.9048
241 BHA 0.9047
242 A29 0.9046
243 NNO 0.9046
244 X48 0.9045
245 SAN 0.9045
246 MAH 0.9045
247 1A7 0.9042
248 56D 0.9041
249 4A3 0.9039
250 5TY 0.9039
251 AKG 0.9038
252 QSB 0.9035
253 4NC 0.9034
254 717 0.9033
255 P9E 0.9033
256 03V 0.9032
257 3VQ 0.9028
258 4V2 0.9026
259 2BX 0.9024
260 93K 0.9023
261 0W1 0.9021
262 KTJ 0.9021
263 5CU 0.9020
264 OQC 0.9020
265 ES5 0.9018
266 3HM 0.9017
267 9TW 0.9017
268 F02 0.9014
269 657 0.9014
270 JB5 0.9012
271 2FX 0.9011
272 4FS 0.9010
273 MS9 0.9009
274 R20 0.9009
275 KMH 0.9008
276 ZYR 0.9008
277 BP7 0.9007
278 DHI 0.9005
279 3DM 0.9004
280 HBA 0.9004
281 TAG 0.9002
282 4JE 0.9002
283 2HO 0.9001
284 52C 0.9000
285 2A9 0.9000
286 JBZ 0.8996
287 2AQ 0.8996
288 FBS 0.8996
289 IAC 0.8993
290 AEF 0.8987
291 7VP 0.8987
292 NAG 0.8986
293 ATX 0.8985
294 K34 0.8983
295 COU 0.8983
296 P80 0.8983
297 152 0.8980
298 9NB 0.8979
299 KJU 0.8979
300 ANC 0.8979
301 MR1 0.8976
302 H5B 0.8974
303 FHC 0.8974
304 3QV 0.8973
305 5NU 0.8973
306 XX2 0.8971
307 5XB 0.8971
308 EXD 0.8970
309 BQ2 0.8970
310 1VK 0.8967
311 HCI 0.8967
312 PHU 0.8965
313 H8N 0.8964
314 N2M 0.8961
315 AAS 0.8960
316 4NP 0.8959
317 HFA 0.8959
318 M4T 0.8959
319 2O6 0.8958
320 OCH 0.8956
321 KYA 0.8956
322 5RO 0.8952
323 MYJ 0.8951
324 FCR 0.8950
325 GVG 0.8950
326 M45 0.8946
327 5GT 0.8945
328 0FK 0.8945
329 IOS 0.8944
330 TWO 0.8944
331 0NX 0.8943
332 JA8 0.8941
333 FF2 0.8941
334 ST3 0.8939
335 IPB 0.8939
336 L5V 0.8938
337 ENO 0.8937
338 C82 0.8936
339 AX7 0.8936
340 8NX 0.8935
341 8HC 0.8935
342 PEY 0.8930
343 PHE 0.8928
344 TT4 0.8927
345 2K8 0.8927
346 GVY 0.8924
347 5VL 0.8917
348 PFL 0.8916
349 4VP 0.8915
350 GWM 0.8913
351 R9Y 0.8909
352 5GU 0.8909
353 344 0.8909
354 173 0.8908
355 BEA 0.8908
356 4JM 0.8905
357 2HQ 0.8904
358 FDR 0.8904
359 GUA 0.8900
360 ARP 0.8899
361 SYV 0.8899
362 V1T 0.8898
363 OW7 0.8898
364 DXP 0.8897
365 GF4 0.8897
366 ABV 0.8896
367 68A 0.8896
368 APS 0.8894
369 92P 0.8890
370 NFA 0.8890
371 ALE 0.8890
372 E3X 0.8889
373 M3H 0.8889
374 P81 0.8888
375 X0V 0.8888
376 92G 0.8886
377 LDP 0.8886
378 PH3 0.8885
379 RD4 0.8884
380 0FN 0.8883
381 L99 0.8881
382 G14 0.8879
383 A5P 0.8878
384 MD6 0.8878
385 OGA 0.8877
386 ST2 0.8874
387 795 0.8873
388 4MB 0.8873
389 PRL 0.8873
390 1Z6 0.8871
391 S2G 0.8869
392 86J 0.8868
393 D3G 0.8868
394 C2Y 0.8868
395 2MI 0.8867
396 BHQ 0.8865
397 UA5 0.8863
398 8H8 0.8863
399 4FH 0.8860
400 JAE 0.8859
401 80G 0.8858
402 DNA 0.8858
403 XRG 0.8856
404 DMD 0.8853
405 S0D 0.8850
406 LNR 0.8849
407 FYU 0.8849
408 2FQ 0.8849
409 ODK 0.8848
410 61M 0.8846
411 4NS 0.8845
412 HHS 0.8840
413 270 0.8840
414 3PG 0.8839
415 492 0.8839
416 HMH 0.8837
417 TTL 0.8835
418 PH2 0.8834
419 LLH 0.8832
420 2FT 0.8832
421 AHN 0.8830
422 GXY 0.8829
423 J9T 0.8828
424 3ID 0.8827
425 EA1 0.8822
426 CK2 0.8820
427 JP2 0.8818
428 JA5 0.8817
429 PQK 0.8817
430 NCT 0.8817
431 DRG 0.8816
432 11S 0.8816
433 RKV 0.8816
434 DEZ 0.8815
435 SME 0.8812
436 N2Z 0.8808
437 7W1 0.8807
438 IV2 0.8806
439 TYR 0.8806
440 DPN 0.8805
441 QWN 0.8805
442 SKM 0.8805
443 F31 0.8804
444 0F9 0.8804
445 86L 0.8804
446 BIK 0.8804
447 30G 0.8802
448 2K4 0.8802
449 TH7 0.8802
450 DPT 0.8801
451 2HG 0.8800
452 ISZ 0.8798
453 LR8 0.8797
454 OVM 0.8796
455 4LV 0.8796
456 XAZ 0.8795
457 CIT 0.8795
458 2F6 0.8794
459 KJH 0.8793
460 GDE 0.8793
461 B62 0.8793
462 E4P 0.8791
463 N3W 0.8790
464 HNH 0.8789
465 C53 0.8789
466 CTL 0.8789
467 RA7 0.8788
468 4HB 0.8788
469 5MI 0.8784
470 P92 0.8783
471 HSO 0.8783
472 M2K 0.8782
473 RAT 0.8779
474 XHP 0.8778
475 12Q 0.8777
476 QXW 0.8777
477 5H1 0.8776
478 F60 0.8776
479 N8Y 0.8776
480 3W6 0.8775
481 3W3 0.8775
482 RYV 0.8775
483 6ME 0.8774
484 ZZA 0.8774
485 14O 0.8774
486 IFP 0.8773
487 OTW 0.8769
488 1X4 0.8768
489 XQ0 0.8768
490 CFI 0.8768
491 8WT 0.8767
492 535 0.8767
493 KOJ 0.8766
494 NOJ 0.8765
495 39O 0.8765
496 C2B 0.8764
497 6AI 0.8763
498 QX4 0.8761
499 0N7 0.8760
500 88L 0.8760
501 QBK 0.8758
502 PRF 0.8757
503 HRM 0.8756
504 7MU 0.8755
505 DHC 0.8754
506 5WV 0.8754
507 2KA 0.8754
508 4JL 0.8751
509 5RN 0.8751
510 449 0.8750
511 PBA 0.8748
512 HHH 0.8747
513 ITE 0.8747
514 549 0.8745
515 HHR 0.8745
516 ICO 0.8743
517 5QX 0.8742
518 HNK 0.8742
519 44W 0.8742
520 FBA 0.8741
521 4TU 0.8741
522 PAC 0.8740
523 4JT 0.8739
524 J1K 0.8739
525 ES9 0.8736
526 9FH 0.8736
527 QSH 0.8735
528 CCU 0.8735
529 PUE 0.8735
530 S60 0.8733
531 4SX 0.8732
532 FK1 0.8732
533 SWX 0.8732
534 ONR 0.8731
535 GOJ 0.8731
536 ZHA 0.8729
537 E79 0.8729
538 H4N 0.8728
539 5MB 0.8726
540 DQU 0.8725
541 B1J 0.8725
542 HNT 0.8724
543 N0Z 0.8724
544 PKU 0.8724
545 AJV 0.8722
546 R2P 0.8721
547 BHO 0.8719
548 0FR 0.8719
549 AJY 0.8718
550 FGZ 0.8714
551 P7Y 0.8713
552 NF3 0.8713
553 HNL 0.8712
554 HQT 0.8711
555 JCZ 0.8711
556 0FO 0.8709
557 XM0 0.8708
558 8MO 0.8708
559 3J8 0.8708
560 069 0.8707
561 E7Z 0.8705
562 B57 0.8704
563 44V 0.8704
564 SOR 0.8703
565 HQD 0.8702
566 BZX 0.8702
567 VNL 0.8702
568 M5H 0.8701
569 5JQ 0.8700
570 1SA 0.8698
571 4Z4 0.8698
572 FLC 0.8697
573 BBK 0.8695
574 OKG 0.8694
575 3XR 0.8694
576 MVN 0.8690
577 HJ7 0.8687
578 8W9 0.8686
579 SKA 0.8686
580 8D6 0.8682
581 PD2 0.8682
582 GDL 0.8681
583 54X 0.8679
584 NSP 0.8679
585 I3A 0.8679
586 BTY 0.8679
587 SEP 0.8676
588 8NY 0.8676
589 AZ9 0.8674
590 GLO 0.8673
591 RP3 0.8672
592 GZL 0.8672
593 JAH 0.8670
594 LT2 0.8669
595 6SD 0.8668
596 BGU 0.8667
597 GLN 0.8666
598 AL0 0.8664
599 S2P 0.8663
600 EKZ 0.8663
601 2GS 0.8663
602 DHK 0.8660
603 XUL 0.8658
604 GGL 0.8657
605 KLS 0.8655
606 JRB 0.8653
607 HX3 0.8652
608 SG2 0.8650
609 A5Q 0.8650
610 NDH 0.8648
611 KKN 0.8646
612 36M 0.8645
613 BNF 0.8644
614 PQ0 0.8641
615 54Z 0.8641
616 FQI 0.8636
617 67N 0.8635
618 URC 0.8635
619 HMU 0.8633
620 BDP 0.8628
621 NIZ 0.8628
622 ASC 0.8626
623 K7H 0.8625
624 ES7 0.8624
625 92K 0.8621
626 OW4 0.8620
627 M4E 0.8618
628 DIN 0.8618
629 I2E 0.8618
630 GLU 0.8617
631 KW8 0.8615
632 RBJ 0.8613
633 OAA 0.8613
634 FBM 0.8611
635 ZZT 0.8611
636 JF1 0.8608
637 9BF 0.8608
638 5GV 0.8607
639 268 0.8606
640 SD4 0.8604
641 75K 0.8602
642 CUW 0.8601
643 NDG 0.8598
644 Z5P 0.8597
645 RHU 0.8596
646 KUF 0.8595
647 4XR 0.8594
648 ASO 0.8593
649 NGA 0.8592
650 M78 0.8591
651 QMP 0.8583
652 QMR 0.8582
653 GCU 0.8581
654 LVD 0.8581
655 7FU 0.8581
656 A7W 0.8581
657 K82 0.8579
658 7W4 0.8578
659 DYA 0.8574
660 PDC 0.8572
661 ISN 0.8571
662 HL4 0.8569
663 F1A 0.8565
664 BVA 0.8558
665 209 0.8548
666 JF2 0.8547
667 UFV 0.8547
668 DNF 0.8545
669 4KL 0.8544
670 K7M 0.8542
671 6VD 0.8541
672 13P 0.8538
673 ADA 0.8537
674 8TX 0.8536
675 CLZ 0.8524
676 MEW 0.8524
677 B85 0.8517
678 B55 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CHT; Ligand: 4NB; 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: 3cht.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback