Receptor
PDB id Resolution Class Description Source Keywords
5K8P 2.2 Å EC: 3.5.99.8 ZN2+/TETRAHEDRAL INTERMEDIATE-BOUND R289A 5-NITROANTHRANILAT AMINOHYDROLASE BRADYRHIZOBIUM SP. NITROAROMATICS DEAMINASE METALLOENZYME HYDROLASE
Ref.: ENZYMATIC HYDROLYSIS BY TRANSITION-METAL-DEPENDENT NUCLEOPHILIC AROMATIC SUBSTITUTION. NAT.CHEM.BIOL. V. 12 1031 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:501;
D:501;
H:501;
C:501;
B:501;
G:501;
E:501;
F:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL D:502;
H:503;
F:502;
E:503;
G:503;
A:503;
B:503;
C:503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
6R8 B:502;
A:502;
E:502;
G:502;
C:502;
H:502;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
200.149 C7 H8 N2 O5 C1C=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K8P 2.2 Å EC: 3.5.99.8 ZN2+/TETRAHEDRAL INTERMEDIATE-BOUND R289A 5-NITROANTHRANILAT AMINOHYDROLASE BRADYRHIZOBIUM SP. NITROAROMATICS DEAMINASE METALLOENZYME HYDROLASE
Ref.: ENZYMATIC HYDROLYSIS BY TRANSITION-METAL-DEPENDENT NUCLEOPHILIC AROMATIC SUBSTITUTION. NAT.CHEM.BIOL. V. 12 1031 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5K8P - 6R8 C7 H8 N2 O5 C1C=C(C=C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5K8P - 6R8 C7 H8 N2 O5 C1C=C(C=C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5K8P - 6R8 C7 H8 N2 O5 C1C=C(C=C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6R8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6R8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6R8; Similar ligands found: 623
No: Ligand Similarity coefficient
1 DNF 0.9663
2 VNL 0.9448
3 PDC 0.9413
4 JF4 0.9408
5 DNC 0.9393
6 F31 0.9345
7 3R6 0.9344
8 PD2 0.9287
9 GHM 0.9262
10 MB1 0.9254
11 7WR 0.9211
12 0GZ 0.9209
13 HA5 0.9200
14 0FK 0.9189
15 8XQ 0.9177
16 7I2 0.9172
17 VXX 0.9171
18 8HC 0.9171
19 8VN 0.9166
20 BK9 0.9162
21 8G0 0.9155
22 TWO 0.9150
23 F0J 0.9145
24 V55 0.9144
25 3MB 0.9144
26 4AV 0.9142
27 5WY 0.9140
28 091 0.9140
29 JF1 0.9140
30 TVP 0.9123
31 RD4 0.9114
32 F12 0.9113
33 GJS 0.9112
34 NVU 0.9112
35 VOH 0.9110
36 1AL 0.9110
37 SKM 0.9108
38 4HM 0.9107
39 42C 0.9105
40 4NO 0.9099
41 HLD 0.9096
42 8GK 0.9096
43 XX3 0.9089
44 QAT 0.9078
45 OW7 0.9077
46 4ME 0.9074
47 GZ8 0.9073
48 7ZE 0.9071
49 AEH 0.9070
50 ICO 0.9069
51 2ZQ 0.9068
52 CKU 0.9066
53 4TU 0.9064
54 EUG 0.9063
55 GV9 0.9062
56 H7Y 0.9061
57 AKH 0.9061
58 GM7 0.9057
59 KYA 0.9057
60 PEY 0.9056
61 C2Y 0.9053
62 5RN 0.9052
63 QAS 0.9051
64 BZJ 0.9049
65 7NI 0.9048
66 OW4 0.9047
67 N8Y 0.9046
68 HNQ 0.9045
69 0HN 0.9045
70 EOL 0.9043
71 5ZZ 0.9037
72 BDP 0.9036
73 4KL 0.9035
74 2O6 0.9035
75 YQA 0.9033
76 4M4 0.9029
77 OVM 0.9024
78 9FE 0.9024
79 54G 0.9022
80 Q6T 0.9021
81 0JD 0.9019
82 4A5 0.9016
83 QSB 0.9015
84 IJZ 0.9014
85 0F9 0.9012
86 7A3 0.9012
87 NID 0.9010
88 FLC 0.9010
89 BPU 0.9009
90 GCU 0.9008
91 9AP 0.9008
92 P9P 0.9007
93 8WQ 0.9006
94 CIT 0.9002
95 0HO 0.9002
96 463 0.9001
97 9TW 0.8999
98 GTQ 0.8999
99 9TZ 0.8998
100 SLS 0.8998
101 SX1 0.8998
102 LDR 0.8997
103 JF2 0.8995
104 5NI 0.8994
105 5VJ 0.8993
106 CHB 0.8992
107 FOT 0.8992
108 EA1 0.8991
109 MWP 0.8989
110 3NY 0.8989
111 AIN 0.8986
112 5RO 0.8984
113 NQM 0.8984
114 FE DB1 0.8984
115 QPR 0.8983
116 ONR 0.8980
117 M2K 0.8978
118 5M0 0.8977
119 KTW 0.8976
120 SRO 0.8976
121 M5N 0.8975
122 M0W 0.8972
123 3A9 0.8972
124 TQU 0.8972
125 DHB 0.8971
126 ESI 0.8970
127 OTD 0.8969
128 AH8 0.8969
129 HLZ 0.8968
130 IHB 0.8967
131 BGC 0.8967
132 XXP 0.8966
133 NLQ 0.8963
134 INE 0.8961
135 15N 0.8959
136 6NT 0.8959
137 8WT 0.8958
138 PRZ 0.8958
139 INO 0.8957
140 1F1 0.8956
141 Z5P 0.8956
142 EVA 0.8952
143 JTH 0.8951
144 MYJ 0.8951
145 DHK 0.8951
146 ICT 0.8951
147 92P 0.8950
148 5RG 0.8950
149 TRA 0.8950
150 7VS 0.8949
151 1X7 0.8948
152 ZZ8 0.8947
153 2LY 0.8946
154 6CS 0.8943
155 OMD 0.8941
156 3Z8 0.8940
157 GCB 0.8940
158 4A3 0.8939
159 5OB 0.8939
160 4NC 0.8936
161 PFL 0.8935
162 LEL 0.8935
163 5F5 0.8935
164 FHB 0.8932
165 KUF 0.8931
166 2ZM 0.8930
167 8WO 0.8929
168 M1H 0.8929
169 3HM 0.8928
170 AJY 0.8928
171 CSN 0.8928
172 8VE 0.8927
173 M0Q 0.8926
174 5MK 0.8923
175 NNO 0.8919
176 0W8 0.8918
177 6BL 0.8918
178 93K 0.8917
179 M6Z 0.8916
180 OVP 0.8915
181 2HO 0.8914
182 R1P 0.8912
183 IAC 0.8910
184 4MU 0.8909
185 GCS 0.8904
186 J9Q 0.8902
187 NGO 0.8899
188 MNP 0.8899
189 XX2 0.8898
190 HQD 0.8896
191 UNC 0.8895
192 E1T 0.8894
193 6NI 0.8891
194 4WK 0.8889
195 HQJ 0.8889
196 EWG 0.8888
197 UAN 0.8887
198 0W1 0.8886
199 NLA 0.8885
200 5NE 0.8885
201 KT7 0.8885
202 GDE 0.8885
203 2V0 0.8884
204 6XI 0.8884
205 X8D 0.8883
206 ABI 0.8881
207 15L 0.8881
208 CWS 0.8881
209 AY4 0.8880
210 XQG 0.8879
211 G3F 0.8878
212 JP2 0.8877
213 TRC 0.8874
214 JLZ 0.8874
215 M1E 0.8874
216 HJ7 0.8873
217 EJZ 0.8870
218 Q71 0.8869
219 6VD 0.8869
220 JDN 0.8868
221 I7B 0.8867
222 X0V 0.8867
223 3MG 0.8863
224 8S0 0.8863
225 LGC 0.8861
226 I3A 0.8860
227 1SV 0.8857
228 7ME 0.8857
229 JAW 0.8857
230 7A2 0.8855
231 V1T 0.8854
232 URC 0.8854
233 DBX 0.8851
234 23J 0.8850
235 5NS 0.8850
236 NPA 0.8849
237 JB8 0.8848
238 SXS 0.8847
239 97T 0.8845
240 30G 0.8844
241 0GY 0.8844
242 DBJ 0.8843
243 EXD 0.8843
244 GLC 0.8842
245 2AL 0.8842
246 BEA 0.8842
247 MUA 0.8842
248 791 0.8842
249 KJU 0.8841
250 KDO 0.8841
251 GCW 0.8839
252 1Z8 0.8839
253 L99 0.8838
254 9ZE 0.8838
255 C9E 0.8837
256 UFO 0.8837
257 BZ3 0.8837
258 8W9 0.8836
259 ZME 0.8836
260 CBF 0.8830
261 6DP 0.8830
262 TTY 0.8830
263 E7Z 0.8828
264 ZYR 0.8828
265 4Z4 0.8828
266 FRU 0.8827
267 0N7 0.8827
268 4FH 0.8827
269 GAL 0.8827
270 0P6 0.8825
271 Q7A 0.8823
272 APG 0.8822
273 C2U 0.8822
274 A7W 0.8822
275 J9W 0.8822
276 9FL 0.8821
277 4AA 0.8820
278 EYK 0.8817
279 67X 0.8816
280 DIN 0.8815
281 8NX 0.8815
282 FLV 0.8814
283 FUD 0.8814
284 M4E 0.8812
285 QMS 0.8811
286 L5V 0.8809
287 ADA 0.8809
288 JND 0.8807
289 XQK 0.8805
290 MHK 0.8805
291 IOS 0.8805
292 AZ9 0.8801
293 M5H 0.8800
294 DRG 0.8799
295 DOR 0.8799
296 28N 0.8798
297 6TZ 0.8797
298 7HQ 0.8796
299 SG2 0.8796
300 JG8 0.8795
301 GF4 0.8793
302 TSS 0.8793
303 Q88 0.8793
304 20J 0.8793
305 NCD 0.8792
306 NBG 0.8792
307 ORO 0.8790
308 3HB 0.8789
309 AZ8 0.8788
310 MOK 0.8786
311 BMA 0.8786
312 GOX 0.8785
313 2CZ 0.8784
314 HKD 0.8784
315 9MG 0.8782
316 APS 0.8782
317 LNR 0.8781
318 3IT 0.8781
319 5XC 0.8780
320 KBB 0.8780
321 D1X 0.8779
322 FGZ 0.8779
323 J9T 0.8779
324 1SS 0.8777
325 NLG 0.8777
326 9CA 0.8777
327 O2A 0.8776
328 OA3 0.8775
329 2HU 0.8773
330 VM1 0.8771
331 DIU 0.8771
332 ARP 0.8770
333 069 0.8768
334 4HC 0.8768
335 JR2 0.8767
336 7FF 0.8766
337 8ZE 0.8766
338 B55 0.8764
339 N2I 0.8764
340 52C 0.8764
341 SHA 0.8763
342 61M 0.8762
343 8CM 0.8761
344 HXX 0.8760
345 4XV 0.8760
346 8TX 0.8758
347 GNL 0.8757
348 39U 0.8757
349 1P7 0.8757
350 GLY PRO 0.8756
351 S3P 0.8754
352 NDG 0.8753
353 209 0.8753
354 226 0.8753
355 SR4 0.8750
356 94W 0.8750
357 X0W 0.8749
358 OXC 0.8747
359 DIE 0.8747
360 XXG 0.8746
361 I7A 0.8745
362 HCA 0.8745
363 GTR 0.8744
364 NTZ 0.8744
365 1QP 0.8744
366 GAB 0.8743
367 HA7 0.8742
368 IFP 0.8740
369 TSR 0.8739
370 UFV 0.8739
371 9BZ 0.8737
372 HHS 0.8737
373 MRW 0.8737
374 R8S 0.8736
375 0XT 0.8736
376 2JK 0.8736
377 Q24 0.8735
378 5VL 0.8734
379 NOJ 0.8732
380 I3C 0.8732
381 MBG 0.8732
382 DA4 0.8732
383 RAT 0.8731
384 MS9 0.8730
385 LZ2 0.8730
386 75K 0.8730
387 QBK 0.8729
388 WOO 0.8729
389 BRV 0.8729
390 AX3 0.8728
391 AOR 0.8727
392 IL5 0.8725
393 APZ 0.8724
394 GJP 0.8724
395 6LW 0.8723
396 IV2 0.8723
397 HDL 0.8722
398 B5D 0.8722
399 R9Y 0.8721
400 2K8 0.8721
401 1IT 0.8721
402 5B1 0.8721
403 9UL 0.8721
404 EV3 0.8721
405 NMJ 0.8720
406 9PY 0.8720
407 SF6 0.8719
408 3AB 0.8719
409 PSV 0.8718
410 64C 0.8718
411 J5I 0.8718
412 CWM 0.8718
413 4ZC 0.8718
414 HJP 0.8717
415 OVV 0.8717
416 ES0 0.8715
417 GZL 0.8715
418 TOF 0.8713
419 G3E 0.8713
420 JAA 0.8712
421 K3Q 0.8710
422 GLY LEU 0.8710
423 FBG 0.8710
424 DNA 0.8710
425 FIX 0.8708
426 ALL 0.8708
427 5XB 0.8708
428 CKA 0.8707
429 2UZ 0.8707
430 M1Z 0.8707
431 2FQ 0.8706
432 3PF 0.8706
433 GYE 0.8705
434 MAJ 0.8705
435 VK3 0.8705
436 3Z7 0.8704
437 3F0 0.8704
438 ZB1 0.8703
439 ESP 0.8703
440 I6G 0.8701
441 SYV 0.8699
442 WCE 0.8699
443 RJY 0.8698
444 G5V 0.8698
445 DBH 0.8698
446 9KT 0.8697
447 B60 0.8697
448 D48 0.8697
449 8XL 0.8695
450 42A 0.8695
451 MO8 0.8693
452 TT4 0.8692
453 7MU 0.8690
454 95Z 0.8690
455 1A7 0.8688
456 4RU 0.8687
457 3AL 0.8687
458 R20 0.8686
459 YTX 0.8684
460 5GU 0.8684
461 RM1 0.8684
462 EKZ 0.8684
463 GCO 0.8684
464 X8Z 0.8684
465 ASC 0.8683
466 4SX 0.8681
467 5QX 0.8680
468 LZM 0.8679
469 M1Q 0.8679
470 1U1 0.8679
471 JKZ 0.8678
472 NAG 0.8677
473 3NT 0.8675
474 2CG 0.8675
475 QX4 0.8673
476 X6P 0.8672
477 6KT 0.8670
478 PHT 0.8669
479 CLZ 0.8666
480 45L 0.8665
481 7MX 0.8665
482 1U6 0.8663
483 3BZ 0.8661
484 QSH 0.8661
485 ZXD 0.8660
486 EMZ 0.8660
487 FA1 0.8660
488 B62 0.8659
489 SLC 0.8659
490 NIG 0.8658
491 KOJ 0.8658
492 2SX 0.8658
493 II6 0.8657
494 3HA 0.8657
495 0LH 0.8656
496 NDM 0.8656
497 BZ2 0.8656
498 DQU 0.8655
499 53C 0.8653
500 PH2 0.8652
501 N3W 0.8651
502 4XS 0.8650
503 QIC 0.8650
504 DLT 0.8649
505 AVR 0.8649
506 CRE 0.8649
507 LSA 0.8648
508 XEN 0.8647
509 TEP 0.8646
510 FDR 0.8645
511 4CS 0.8644
512 X09 0.8643
513 34D 0.8643
514 KDG 0.8643
515 2F6 0.8643
516 LT3 0.8642
517 DRL 0.8639
518 5QY 0.8639
519 AMG 0.8638
520 SKF 0.8637
521 6J9 0.8636
522 F2W 0.8635
523 1LQ 0.8634
524 CH9 0.8633
525 GLA 0.8633
526 PX7 0.8631
527 5GT 0.8631
528 8GC 0.8630
529 7ZC 0.8629
530 PHE 0.8628
531 IPT 0.8627
532 SVD 0.8625
533 3C1 0.8624
534 329 0.8624
535 8WZ 0.8623
536 R8Y 0.8623
537 LT2 0.8623
538 6ME 0.8622
539 5WX 0.8622
540 7B3 0.8621
541 AW5 0.8621
542 G1P 0.8619
543 3M0 0.8615
544 MAN 0.8613
545 EV0 0.8612
546 293 0.8610
547 FDK 0.8609
548 OKM 0.8608
549 GZ2 0.8608
550 1N4 0.8607
551 ZYQ 0.8607
552 7MK 0.8606
553 H33 0.8605
554 289 0.8603
555 H42 0.8603
556 LDP 0.8602
557 PJW 0.8602
558 B4O 0.8600
559 5F8 0.8600
560 R8V 0.8599
561 790 0.8599
562 JYB 0.8598
563 774 0.8598
564 3ID 0.8598
565 1KP 0.8598
566 E35 0.8597
567 2KA 0.8597
568 C8O 0.8596
569 G4D 0.8595
570 MT8 0.8593
571 68A 0.8592
572 9R5 0.8592
573 CTS 0.8591
574 43W 0.8589
575 AMR 0.8586
576 ES2 0.8586
577 SYR 0.8585
578 NTM 0.8583
579 173 0.8582
580 ZWZ 0.8581
581 L22 0.8580
582 3C2 0.8579
583 7CT 0.8577
584 OCH 0.8577
585 MER 0.8577
586 3R9 0.8575
587 KG1 0.8574
588 COU 0.8572
589 AHD 0.8571
590 HBO 0.8570
591 N1E 0.8569
592 2J9 0.8566
593 2BG 0.8565
594 HHR 0.8563
595 M3Q 0.8561
596 FBU 0.8561
597 TRP 0.8560
598 51R 0.8560
599 3DM 0.8558
600 4V2 0.8558
601 PXL 0.8557
602 3Y7 0.8555
603 BZE 0.8554
604 44V 0.8553
605 1P8 0.8553
606 12T 0.8553
607 PA5 0.8550
608 TAG 0.8550
609 60Q 0.8549
610 HX3 0.8546
611 KLW 0.8544
612 YIO 0.8539
613 GLO 0.8536
614 MCO 0.8534
615 SKA 0.8532
616 MZM 0.8531
617 3BU 0.8529
618 3DO 0.8529
619 HQ9 0.8528
620 Q77 0.8522
621 IBM 0.8517
622 0M9 0.8510
623 6RQ 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K8P; Ligand: 6R8; 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: 5k8p.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5K8P; Ligand: 6R8; 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: 5k8p.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5K8P; Ligand: 6R8; 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: 5k8p.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5k8p.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5k8p.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5K8P; Ligand: 6R8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5k8p.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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