Receptor
PDB id Resolution Class Description Source Keywords
5nna 1.5 Å EC: 3.-.-.- ISATIN HYDROLASE A (IHA) FROM LABRENZIA AGGREGATA BOUND TO B BENZOATE LABRENZIA AGGREGATA ISATIN HYDROLASE LABRENZIA AGGREGATA BENZYL BENZOATE
Ref.: A FUNDAMENTAL CATALYTIC DIFFERENCE BETWEEN ZINC AND MANGANESE DEPENDENT ENZYMES REVEALED IN A BACTERIAL HYDROLASE. SCI REP V. 8 13104 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BZM B:301;
A:301;
C:301;
D:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
212.244 C14 H12 O2 c1ccc...
1PE B:303;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
MN B:302;
C:302;
D:302;
A:302;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
BTB A:303;
 Invalid;
 none;
 submit data
209.24 C8 H19 N O5 C(CO)...
PEG B:304;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NNA 1.5 Å EC: 3.-.-.- ISATIN HYDROLASE A (IHA) FROM LABRENZIA AGGREGATA BOUND TO B BENZOATE LABRENZIA AGGREGATA ISATIN HYDROLASE LABRENZIA AGGREGATA BENZYL BENZOATE
Ref.: A FUNDAMENTAL CATALYTIC DIFFERENCE BETWEEN ZINC AND MANGANESE DEPENDENT ENZYMES REVEALED IN A BACTERIAL HYDROLASE. SCI REP V. 8 13104 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5NNB - 92K C8 H7 N O3 c1ccc(c(c1....
2 5NNA - BZM C14 H12 O2 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5NNB - 92K C8 H7 N O3 c1ccc(c(c1....
2 5NNA - BZM C14 H12 O2 c1ccc(cc1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5NNB - 92K C8 H7 N O3 c1ccc(c(c1....
2 5NNA - BZM C14 H12 O2 c1ccc(cc1)....
3 4M8D ic50 ~ 10 uM 23J C8 H6 O3 S c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BZM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BZM 1 1
2 0OM 0.608696 0.714286
3 J0Z 0.525 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: BZM; Similar ligands found: 601
No: Ligand Similarity coefficient
1 JF5 0.9820
2 EXG 0.9652
3 PZX 0.9628
4 5TO 0.9532
5 RDV 0.9509
6 EXR 0.9473
7 ALN 0.9439
8 SVG 0.9423
9 P93 0.9421
10 0QA 0.9417
11 7ZO 0.9399
12 2L1 0.9397
13 6C8 0.9389
14 LVP 0.9385
15 6C9 0.9382
16 6C4 0.9379
17 ITW 0.9378
18 OJD 0.9377
19 9JH 0.9376
20 D4G 0.9371
21 G8V 0.9370
22 536 0.9370
23 DTR 0.9370
24 6FG 0.9361
25 SZA 0.9360
26 6C5 0.9350
27 PHQ ALA 0.9346
28 HPK 0.9343
29 6DQ 0.9341
30 TPM 0.9330
31 GJG 0.9329
32 F91 0.9327
33 HLP 0.9326
34 4Z9 0.9320
35 S0B 0.9314
36 4Z0 0.9308
37 9UL 0.9295
38 EMU 0.9287
39 SFY 0.9286
40 Q5M 0.9284
41 EXL 0.9282
42 3D1 0.9279
43 5F1 0.9278
44 M02 0.9277
45 MDR 0.9274
46 0OO 0.9273
47 EVO 0.9270
48 N9M 0.9267
49 6FR 0.9266
50 MQS 0.9263
51 REG 0.9261
52 N0H 0.9256
53 5JT 0.9254
54 3SU 0.9249
55 CUQ 0.9248
56 H7S 0.9239
57 RK4 0.9237
58 HPZ 0.9235
59 BSU 0.9233
60 JCQ 0.9230
61 D25 0.9225
62 5ER 0.9224
63 L12 0.9223
64 5R9 0.9223
65 2UD 0.9222
66 JVB 0.9216
67 DE7 0.9212
68 HA6 0.9207
69 FUZ 0.9205
70 0MB 0.9201
71 ZW2 0.9199
72 T03 0.9199
73 69W 0.9199
74 LI4 0.9198
75 X2M 0.9190
76 W8G 0.9186
77 531 0.9178
78 4AU 0.9172
79 DBE 0.9171
80 B5A 0.9170
81 11X 0.9170
82 HPX 0.9169
83 3AK 0.9167
84 IPJ 0.9167
85 S0I 0.9166
86 9ME 0.9166
87 JOT 0.9165
88 OGY 0.9159
89 0QX 0.9157
90 67Y 0.9157
91 0QV 0.9156
92 3IP 0.9156
93 CC5 0.9151
94 5F8 0.9147
95 SNJ 0.9146
96 KPV 0.9143
97 AX8 0.9143
98 JGY 0.9139
99 3KJ 0.9139
100 WCU 0.9139
101 2OH 0.9139
102 NFZ 0.9134
103 H35 0.9132
104 I2E 0.9130
105 TRP 0.9128
106 Q86 0.9125
107 A18 0.9124
108 39Z 0.9124
109 TCT 0.9121
110 A7Q 0.9119
111 LI7 0.9119
112 DA2 0.9118
113 RVE 0.9117
114 A9B 0.9115
115 96Z 0.9113
116 GHQ 0.9109
117 FCW 0.9109
118 MKN 0.9108
119 PHQ DAL 0.9106
120 R7T 0.9101
121 A8K 0.9096
122 5AD 0.9096
123 2L2 0.9090
124 S8P 0.9088
125 1AJ 0.9087
126 5FL 0.9086
127 JON 0.9082
128 F63 0.9081
129 S7D 0.9075
130 XI7 0.9072
131 DX6 0.9071
132 LHY 0.9070
133 C4E 0.9069
134 PFT 0.9067
135 9E3 0.9066
136 NAL 0.9066
137 CT0 0.9065
138 QTV 0.9064
139 HDI 0.9062
140 CUH 0.9062
141 H48 0.9061
142 ALA PHE 0.9061
143 848 0.9061
144 NK5 0.9060
145 OA5 0.9057
146 D1G 0.9056
147 A9E 0.9055
148 BZQ 0.9051
149 DDC 0.9051
150 9F8 0.9045
151 BGK 0.9045
152 00G 0.9043
153 TBJ 0.9041
154 1Q4 0.9040
155 4KN 0.9040
156 3S9 0.9037
157 4KJ 0.9037
158 AX5 0.9037
159 HAR 0.9037
160 3IB 0.9034
161 EYY 0.9033
162 BSA 0.9032
163 NKI 0.9031
164 3CX 0.9030
165 0OL 0.9030
166 LTN 0.9028
167 4P9 0.9025
168 6QT 0.9025
169 BB4 0.9024
170 SCE 0.9024
171 CWP 0.9022
172 ZEA 0.9022
173 4EU 0.9022
174 QTS 0.9019
175 CW6 0.9017
176 JVD 0.9017
177 GGG 0.9015
178 OX3 0.9011
179 9AG 0.9007
180 23N 0.9003
181 JP5 0.9001
182 08D 0.9001
183 6J9 0.9001
184 BXS 0.8996
185 FNA 0.8996
186 20P 0.8993
187 C0V 0.8992
188 M3Q 0.8989
189 VJJ 0.8987
190 SB7 0.8987
191 TZM 0.8985
192 BZS 0.8982
193 Q9P 0.8981
194 DI9 0.8981
195 IXG 0.8981
196 YTZ 0.8980
197 N18 0.8980
198 DFL 0.8979
199 CHV 0.8977
200 IEE 0.8976
201 8CV 0.8974
202 IPL 0.8974
203 S46 0.8971
204 5PV 0.8970
205 Q8D 0.8970
206 FZ3 0.8969
207 GNR 0.8968
208 DIH 0.8966
209 0OP 0.8963
210 AZY 0.8962
211 ING 0.8962
212 FT6 0.8959
213 4YE 0.8958
214 AD3 0.8958
215 5NR 0.8958
216 HVE 0.8956
217 3Y7 0.8956
218 0QR 0.8956
219 ADN 0.8954
220 JE7 0.8953
221 E9P 0.8950
222 5E4 0.8950
223 JA3 0.8949
224 KWB 0.8948
225 12R 0.8948
226 5MD 0.8946
227 9W5 0.8946
228 J4K 0.8946
229 C6Z 0.8945
230 9MK 0.8945
231 M62 0.8942
232 RDY 0.8942
233 DCN 0.8941
234 9VQ 0.8940
235 HRG 0.8939
236 2J5 0.8938
237 WA2 0.8938
238 CXA 0.8938
239 22F 0.8938
240 UN3 0.8936
241 RE4 0.8935
242 VYM 0.8935
243 NRG 0.8934
244 IOP 0.8934
245 FTK 0.8934
246 5LI 0.8933
247 6XC 0.8933
248 YIH 0.8932
249 5O5 0.8932
250 1OH 0.8932
251 6JD 0.8931
252 WDT 0.8931
253 69K 0.8931
254 27K 0.8931
255 D1Y 0.8930
256 1HR 0.8930
257 YE6 0.8930
258 9X3 0.8928
259 P1J 0.8928
260 H0V 0.8926
261 AOY 0.8926
262 PW1 0.8925
263 QMS 0.8925
264 L02 0.8925
265 I59 0.8923
266 MJ5 0.8922
267 2JX 0.8922
268 LL1 0.8921
269 THM 0.8920
270 3IL 0.8919
271 6IP 0.8916
272 4JK 0.8914
273 3JC 0.8913
274 T5J 0.8913
275 LIG 0.8913
276 BC3 0.8913
277 MQR 0.8913
278 IMH 0.8912
279 NIY 0.8911
280 1CM 0.8911
281 PHE ALA 0.8910
282 R9G 0.8909
283 AP6 0.8909
284 XFE 0.8909
285 ENG 0.8909
286 9F5 0.8908
287 5C1 0.8907
288 N1Y 0.8906
289 WDW 0.8906
290 W1G 0.8900
291 Q8G 0.8899
292 3B4 0.8899
293 SOJ 0.8897
294 STV 0.8897
295 A06 0.8897
296 BFS 0.8893
297 TQL 0.8891
298 TCC 0.8891
299 C1E 0.8890
300 YIP 0.8890
301 S0F 0.8890
302 3G3 0.8889
303 P2L 0.8888
304 QME 0.8888
305 22L 0.8887
306 MYT 0.8887
307 HX8 0.8887
308 IJ4 0.8885
309 3C5 0.8884
310 CH8 0.8884
311 2P3 0.8883
312 A6E 0.8882
313 PRO GLY ALA 0.8881
314 9J6 0.8881
315 6MW 0.8879
316 MXD 0.8877
317 AX6 0.8876
318 CX5 0.8875
319 M4N 0.8875
320 SE5 0.8874
321 FPL 0.8872
322 4FP 0.8872
323 OA1 0.8872
324 RNK 0.8872
325 PV4 0.8871
326 FT1 0.8868
327 2OX 0.8866
328 0B4 0.8865
329 7VY 0.8864
330 8OE 0.8864
331 TIA 0.8863
332 AX4 0.8863
333 8OB 0.8861
334 A4V 0.8861
335 WLH 0.8859
336 LL2 0.8858
337 RV1 0.8856
338 IOS 0.8855
339 22J 0.8853
340 QTK 0.8852
341 NIF 0.8848
342 5V7 0.8846
343 ARJ 0.8845
344 KYN 0.8844
345 0V7 0.8842
346 NAR 0.8842
347 3XH 0.8842
348 TYP 0.8840
349 NVU 0.8840
350 WT2 0.8839
351 P4T 0.8839
352 4YF 0.8838
353 35K 0.8837
354 43G 0.8835
355 CMG 0.8835
356 AVA 0.8833
357 7XX 0.8830
358 DP4 0.8829
359 5M2 0.8829
360 3W1 0.8829
361 3VR 0.8828
362 NQ7 0.8824
363 ZEZ 0.8824
364 U55 0.8824
365 5R8 0.8823
366 MJW 0.8823
367 1YO 0.8822
368 MGB 0.8822
369 ZIP 0.8821
370 F01 0.8821
371 PHQ THR 0.8820
372 D53 0.8819
373 TCO 0.8819
374 FX5 0.8819
375 MBY 0.8818
376 0OY 0.8816
377 GNW 0.8816
378 4WF 0.8814
379 EAT 0.8814
380 9RK 0.8813
381 PV2 0.8813
382 FQY 0.8812
383 RKY 0.8809
384 1A6 0.8808
385 4BX 0.8808
386 790 0.8807
387 S45 0.8805
388 CTE 0.8805
389 4K2 0.8805
390 EX7 0.8804
391 IJ1 0.8804
392 1Q2 0.8804
393 I58 0.8802
394 OKP 0.8801
395 94X 0.8799
396 HL6 0.8797
397 5FD 0.8797
398 22T 0.8797
399 AHL 0.8795
400 FVY 0.8793
401 LZ4 0.8792
402 5WK 0.8791
403 8YH 0.8790
404 EGV 0.8788
405 AEY 0.8787
406 27M 0.8786
407 ARG 0.8786
408 SB9 0.8782
409 ZYV 0.8782
410 5VU 0.8780
411 MFY 0.8777
412 5UD 0.8776
413 3D8 0.8776
414 DTB 0.8775
415 HSA 0.8775
416 HCC 0.8774
417 STS 0.8772
418 M5H 0.8771
419 JKK 0.8770
420 G30 0.8770
421 B4L 0.8770
422 CX4 0.8768
423 VIB 0.8767
424 GG8 0.8765
425 41L 0.8765
426 HPF 0.8764
427 KAP 0.8758
428 TCL 0.8758
429 HWH 0.8754
430 VM1 0.8754
431 KWV 0.8753
432 9BF 0.8753
433 1KJ 0.8753
434 QEI 0.8752
435 QTD 0.8752
436 A08 0.8751
437 4YZ 0.8750
438 Y3J 0.8750
439 C4F 0.8749
440 ASE 0.8748
441 78P 0.8746
442 GB2 0.8746
443 LPA 0.8743
444 ZYW 0.8742
445 0V8 0.8741
446 3EB 0.8741
447 L21 0.8741
448 ZMG 0.8739
449 URI 0.8736
450 DUR 0.8735
451 GLY TYR 0.8735
452 SYE 0.8734
453 5F5 0.8733
454 CHQ 0.8732
455 JR2 0.8732
456 DCZ 0.8732
457 NPA 0.8731
458 2BI 0.8728
459 B7U 0.8725
460 C2Y 0.8724
461 U14 0.8724
462 PV1 0.8724
463 2KU 0.8722
464 1OX 0.8721
465 NXB 0.8720
466 108 0.8719
467 APS 0.8718
468 KTV 0.8716
469 ARP 0.8715
470 B41 0.8715
471 UAY 0.8715
472 F95 0.8714
473 A51 0.8713
474 9XZ 0.8713
475 14N 0.8712
476 PQV 0.8709
477 ALY 0.8708
478 G6P 0.8707
479 II4 0.8706
480 BXB 0.8704
481 7VF 0.8703
482 N2Y 0.8703
483 CTN 0.8699
484 XDH 0.8699
485 4GU 0.8698
486 M01 0.8695
487 0XR 0.8695
488 4ZF 0.8691
489 AGV 0.8690
490 INF 0.8688
491 CMZ 0.8687
492 LJ4 0.8687
493 HWB 0.8687
494 IAC 0.8685
495 HMZ 0.8684
496 6PG 0.8683
497 DA3 0.8681
498 8Y7 0.8680
499 5S9 0.8680
500 6SY 0.8680
501 T6Z 0.8679
502 78U 0.8679
503 7WD 0.8679
504 TMC 0.8678
505 ESJ 0.8677
506 CSN 0.8675
507 C0W 0.8673
508 LQG 0.8672
509 5WS 0.8672
510 G1P 0.8671
511 MW5 0.8671
512 RB7 0.8670
513 8HG 0.8670
514 FT2 0.8669
515 H5E 0.8669
516 NBB 0.8667
517 43J 0.8665
518 X6P 0.8664
519 PLP 0.8664
520 IAG 0.8663
521 XQI 0.8663
522 SRO 0.8663
523 AC2 0.8663
524 5KN 0.8661
525 HHV 0.8661
526 7PS 0.8659
527 R8Y 0.8658
528 5KJ 0.8658
529 FB4 0.8657
530 JMQ 0.8656
531 IBM 0.8655
532 2GA 0.8655
533 3D3 0.8654
534 QJA 0.8653
535 C0Y 0.8651
536 D2G 0.8646
537 NWD 0.8646
538 5V0 0.8643
539 CQW 0.8637
540 6WR 0.8634
541 4VC 0.8632
542 MD6 0.8631
543 EQW 0.8626
544 NCV 0.8625
545 37E 0.8624
546 ESE 0.8622
547 MTA 0.8620
548 AOJ 0.8617
549 PTB 0.8616
550 GGB 0.8616
551 EMF 0.8614
552 M5P 0.8613
553 PHQ DTH 0.8610
554 CDX 0.8609
555 XDI 0.8605
556 PQT 0.8605
557 0FS 0.8600
558 GVQ 0.8600
559 T07 0.8599
560 PRO GLY 0.8598
561 M25 0.8597
562 EYJ 0.8596
563 M2E 0.8592
564 J9Y 0.8591
565 TDH 0.8590
566 EEK 0.8588
567 9W7 0.8588
568 S7G 0.8587
569 PMM 0.8587
570 E9S 0.8580
571 PA5 0.8577
572 FYJ 0.8576
573 JPB 0.8576
574 EUH 0.8575
575 5RX 0.8575
576 8RK 0.8569
577 NEO 0.8567
578 JPQ 0.8566
579 BDE 0.8565
580 BG6 0.8565
581 ELH 0.8562
582 F7L 0.8562
583 15I 0.8562
584 1CE 0.8561
585 SIJ 0.8553
586 GN6 0.8551
587 5RW 0.8550
588 Y27 0.8550
589 S6P 0.8549
590 G3P IDM 0.8548
591 A6H 0.8548
592 G6Q 0.8547
593 61M 0.8546
594 1UA 0.8543
595 AZU 0.8542
596 PTR 0.8540
597 M2C 0.8539
598 XYP XIM 0.8536
599 YUG 0.8535
600 3LJ 0.8524
601 P7V 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NNA; Ligand: BZM; 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: 5nna.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NNA; Ligand: BZM; 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: 5nna.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5NNA; Ligand: BZM; 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: 5nna.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5NNA; Ligand: BZM; 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: 5nna.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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