Receptor
PDB id Resolution Class Description Source Keywords
5O7E 1.87 Å EC: 3.4.24.3 CRYSTAL STRUCTURE OF THE PEPTIDASE DOMAIN OF COLLAGENASE H F CLOSTRIDIUM HISTOLYTICUM IN COMPLEX WITH N-ARYL MERCAPTOACEB ASED INHIBITOR HATHEWAYA HISTOLYTICA HYDROLASE-INHIBITOR COMPLEX GLUZINCIN METALLOPROTEASE COLHYDROLASE
Ref.: DISCOVERY OF A POTENT INHIBITOR CLASS WITH HIGH SEL TOWARD CLOSTRIDIAL COLLAGENASES. J. AM. CHEM. SOC. V. 139 12696 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:802;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
ZN A:801;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
9NB A:803;
 Valid;
 none;
 ic50 = 0.017 uM
209.265 C10 H11 N O2 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5O7E 1.87 Å EC: 3.4.24.3 CRYSTAL STRUCTURE OF THE PEPTIDASE DOMAIN OF COLLAGENASE H F CLOSTRIDIUM HISTOLYTICUM IN COMPLEX WITH N-ARYL MERCAPTOACEB ASED INHIBITOR HATHEWAYA HISTOLYTICA HYDROLASE-INHIBITOR COMPLEX GLUZINCIN METALLOPROTEASE COLHYDROLASE
Ref.: DISCOVERY OF A POTENT INHIBITOR CLASS WITH HIGH SEL TOWARD CLOSTRIDIAL COLLAGENASES. J. AM. CHEM. SOC. V. 139 12696 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ARF - IP8 GLY PRO ALA n/a n/a
2 5O7E ic50 = 0.017 uM 9NB C10 H11 N O2 S CC(=O)c1cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4AR8 - IP8 GLY PRO ALA n/a n/a
2 4ARF - IP8 GLY PRO ALA n/a n/a
3 5O7E ic50 = 0.017 uM 9NB C10 H11 N O2 S CC(=O)c1cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4AR8 - IP8 GLY PRO ALA n/a n/a
2 4ARF - IP8 GLY PRO ALA n/a n/a
3 5O7E ic50 = 0.017 uM 9NB C10 H11 N O2 S CC(=O)c1cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9NB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9NB 1 1
2 CXH 0.404255 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: 9NB; Similar ligands found: 492
No: Ligand Similarity coefficient
1 1EB 0.9604
2 K4V 0.9555
3 NY4 0.9546
4 VC3 0.9466
5 6P3 0.9461
6 HNT 0.9405
7 4NP 0.9398
8 4MB 0.9395
9 4I8 0.9392
10 TID 0.9380
11 PNP 0.9377
12 J1K 0.9376
13 3VS 0.9365
14 QIV 0.9365
15 K3D 0.9359
16 BQ2 0.9357
17 4NS 0.9353
18 3VX 0.9340
19 A7N 0.9331
20 N4E 0.9330
21 3W3 0.9328
22 GO2 0.9316
23 JCZ 0.9315
24 3W6 0.9315
25 2FX 0.9314
26 6KT 0.9309
27 N91 0.9290
28 NDD 0.9288
29 A5Q 0.9284
30 PPN 0.9283
31 LR8 0.9275
32 1FE 0.9272
33 BL0 0.9270
34 JA5 0.9267
35 TMG 0.9265
36 ZZA 0.9265
37 SJK 0.9256
38 8NB 0.9256
39 F02 0.9254
40 3W8 0.9254
41 LO1 0.9243
42 Y3L 0.9242
43 F4K 0.9233
44 JBZ 0.9232
45 I3E 0.9220
46 7FU 0.9218
47 1A5 0.9217
48 XCG 0.9212
49 S0D 0.9210
50 856 0.9208
51 7MW 0.9202
52 K7H 0.9197
53 A7H 0.9197
54 9R5 0.9193
55 80G 0.9190
56 KLS 0.9187
57 5H6 0.9181
58 RYV 0.9180
59 RNO 0.9180
60 363 0.9180
61 3VQ 0.9175
62 E3X 0.9166
63 0F3 0.9166
64 7O4 0.9162
65 NK5 0.9161
66 IS2 0.9161
67 SNO 0.9156
68 JMG 0.9151
69 TYR 0.9151
70 8V8 0.9146
71 0UL 0.9145
72 AES 0.9144
73 A9B 0.9143
74 AZM 0.9139
75 PQS 0.9133
76 2JX 0.9133
77 6FB 0.9133
78 SWX 0.9129
79 D25 0.9128
80 4UM 0.9119
81 PQM 0.9119
82 2O8 0.9119
83 A98 0.9119
84 6SD 0.9118
85 QBP 0.9117
86 AJG 0.9114
87 RYY 0.9111
88 2QC 0.9111
89 G14 0.9111
90 9FH 0.9110
91 KLE 0.9108
92 M4N 0.9107
93 B1J 0.9106
94 8D6 0.9104
95 OQC 0.9102
96 K82 0.9099
97 ODK 0.9097
98 ZHA 0.9096
99 VFG 0.9096
100 M28 0.9095
101 6N4 0.9094
102 X0U 0.9087
103 MD6 0.9083
104 4BL 0.9082
105 J38 0.9082
106 FZM 0.9081
107 GVY 0.9081
108 88L 0.9077
109 6C8 0.9068
110 8CC 0.9068
111 EN1 0.9067
112 4BY 0.9058
113 JAH 0.9056
114 VFJ 0.9053
115 20N 0.9053
116 S0E 0.9052
117 TYL 0.9051
118 36M 0.9051
119 AJ1 0.9051
120 NFZ 0.9050
121 7N8 0.9042
122 I2E 0.9040
123 FYR 0.9039
124 UA5 0.9039
125 3R4 0.9038
126 EZL 0.9037
127 4FE 0.9031
128 4CN 0.9030
129 J6W 0.9029
130 4FC 0.9029
131 EZ1 0.9027
132 EUE 0.9027
133 A6W 0.9024
134 A5E 0.9023
135 P7V 0.9023
136 EE8 0.9022
137 657 0.9019
138 SYE 0.9017
139 C53 0.9016
140 LQ2 0.9013
141 94W 0.9013
142 B15 0.9011
143 Z13 0.9009
144 5SJ 0.9007
145 3ZB 0.9002
146 L4K 0.9001
147 36Y 0.8994
148 ZYX 0.8993
149 OHJ 0.8993
150 2J1 0.8992
151 M78 0.8990
152 HC4 0.8990
153 6FG 0.8990
154 1F1 0.8989
155 VFM 0.8988
156 NAG 0.8988
157 5LA 0.8987
158 P81 0.8987
159 RA7 0.8981
160 4NB 0.8979
161 6DH 0.8978
162 KMY 0.8978
163 GOE 0.8974
164 CWJ 0.8972
165 D26 0.8970
166 1OS 0.8967
167 ZEC 0.8967
168 14N 0.8965
169 4AF 0.8965
170 4CM 0.8961
171 5TO 0.8960
172 4JE 0.8960
173 MSR 0.8957
174 S7S 0.8956
175 5O6 0.8955
176 5TT 0.8954
177 AM4 0.8952
178 PUE 0.8952
179 RSV 0.8950
180 4HB 0.8950
181 3UF 0.8950
182 UNJ 0.8950
183 0NX 0.8949
184 FBF 0.8949
185 L03 0.8947
186 E1T 0.8947
187 RKV 0.8945
188 OLU 0.8945
189 1BW 0.8941
190 3XR 0.8939
191 4AU 0.8937
192 CPZ 0.8937
193 LZ5 0.8937
194 27K 0.8934
195 DVK 0.8934
196 2PK 0.8932
197 549 0.8929
198 D9Z 0.8926
199 259 0.8923
200 YPN 0.8923
201 NPX 0.8922
202 4NZ 0.8921
203 3AE 0.8917
204 12T 0.8913
205 GB4 0.8911
206 ALE 0.8910
207 9ZE 0.8906
208 L15 0.8905
209 6MW 0.8904
210 2PV 0.8903
211 YE6 0.8902
212 C82 0.8900
213 2D2 0.8900
214 397 0.8900
215 ITE 0.8899
216 P9E 0.8893
217 SNU 0.8890
218 PNZ 0.8889
219 YZ9 0.8887
220 ANN 0.8887
221 0JD 0.8882
222 GB5 0.8882
223 PRL 0.8881
224 2P3 0.8880
225 9BF 0.8878
226 D2G 0.8878
227 VGS 0.8878
228 AN3 0.8877
229 L14 0.8875
230 428 0.8875
231 PIQ 0.8874
232 PPY 0.8874
233 ENO 0.8873
234 TCR 0.8872
235 RCV 0.8868
236 5GV 0.8864
237 PH3 0.8864
238 ESX 0.8862
239 92G 0.8857
240 492 0.8854
241 HRM 0.8853
242 2WU 0.8853
243 P80 0.8850
244 3QV 0.8848
245 FF2 0.8847
246 JB8 0.8846
247 JDN 0.8846
248 72D 0.8846
249 C1M 0.8844
250 DVQ 0.8844
251 F40 0.8844
252 15N 0.8843
253 0K7 0.8843
254 CFA 0.8842
255 L1O 0.8841
256 8YH 0.8841
257 TZF 0.8839
258 YI6 0.8838
259 795 0.8838
260 LR5 0.8837
261 SKF 0.8836
262 3O5 0.8832
263 MKN 0.8831
264 G1L 0.8830
265 MAJ 0.8829
266 S0A 0.8829
267 DAH 0.8829
268 5OO 0.8828
269 NPS 0.8824
270 0OK 0.8823
271 833 0.8822
272 JAW 0.8822
273 D8Q 0.8822
274 FQX 0.8820
275 GWM 0.8820
276 6C4 0.8820
277 HJ7 0.8818
278 6C9 0.8818
279 5E5 0.8816
280 1ZC 0.8815
281 FCW 0.8811
282 7EH 0.8811
283 4BZ 0.8809
284 8XL 0.8808
285 H75 0.8808
286 BPN 0.8807
287 T1N 0.8807
288 3L1 0.8807
289 52F 0.8806
290 0HN 0.8806
291 5VU 0.8805
292 XI7 0.8801
293 5GT 0.8800
294 DEZ 0.8800
295 4BX 0.8799
296 OW7 0.8799
297 STX 0.8798
298 F4E 0.8797
299 5TY 0.8797
300 IOP 0.8795
301 5RP 0.8795
302 E7S 0.8792
303 1HN 0.8789
304 613 0.8788
305 27B 0.8787
306 FHV 0.8784
307 A6Z 0.8782
308 2GQ 0.8779
309 S7J 0.8779
310 HBO 0.8778
311 1XS 0.8778
312 BZ2 0.8776
313 X48 0.8776
314 CHQ 0.8774
315 RZ0 0.8774
316 BIH 0.8774
317 CX6 0.8774
318 ZRK 0.8774
319 BIO 0.8773
320 AMH 0.8773
321 ICB 0.8772
322 2HC 0.8772
323 9JT 0.8771
324 PTB 0.8770
325 4RU 0.8770
326 GJP 0.8769
327 3A9 0.8767
328 BP7 0.8767
329 TJM 0.8766
330 LOT 0.8765
331 4Z9 0.8765
332 N7I 0.8765
333 EQW 0.8763
334 0FR 0.8762
335 0SY 0.8762
336 6H2 0.8760
337 4NM 0.8758
338 H4B 0.8757
339 5SP 0.8756
340 5NI 0.8755
341 54E 0.8754
342 7KE 0.8752
343 6NI 0.8752
344 6C5 0.8752
345 G2V 0.8751
346 4FF 0.8750
347 0HO 0.8750
348 YE7 0.8748
349 4FA 0.8746
350 SSC 0.8744
351 BX4 0.8743
352 1OT 0.8740
353 DHC 0.8739
354 FER 0.8739
355 2HU 0.8738
356 DRG 0.8737
357 4CF 0.8737
358 4V2 0.8737
359 HPP 0.8737
360 EVF 0.8736
361 E5X 0.8736
362 CT0 0.8736
363 78Y 0.8726
364 L1T 0.8726
365 BZJ 0.8724
366 S62 0.8724
367 4JC 0.8723
368 HNK 0.8721
369 6FZ 0.8720
370 9KZ 0.8719
371 M4S 0.8718
372 WV7 0.8718
373 GO8 0.8718
374 HX4 0.8717
375 ABI 0.8714
376 EAE 0.8714
377 N2M 0.8713
378 4YO 0.8712
379 N2I 0.8712
380 HHS 0.8712
381 ESP 0.8709
382 KDV 0.8709
383 NGA 0.8709
384 BGU 0.8708
385 6DQ 0.8707
386 GF4 0.8707
387 P4T 0.8706
388 S60 0.8705
389 TEF 0.8705
390 ANF 0.8704
391 M5H 0.8701
392 ARP 0.8699
393 6NT 0.8698
394 5B2 0.8689
395 THA 0.8688
396 2BX 0.8688
397 DZA 0.8686
398 109 0.8686
399 68B 0.8685
400 WLH 0.8684
401 AA 0.8684
402 2ZM 0.8681
403 BVS 0.8681
404 0XR 0.8680
405 HL6 0.8680
406 C4E 0.8679
407 MQN 0.8678
408 AHN 0.8677
409 RDV 0.8677
410 NF3 0.8675
411 ZSP 0.8675
412 S0W 0.8674
413 15E 0.8672
414 6ZX 0.8669
415 A2G 0.8667
416 3SU 0.8666
417 0TU 0.8666
418 8ZE 0.8660
419 M83 0.8659
420 PLP 0.8657
421 TGX 0.8657
422 IBP 0.8655
423 54Z 0.8655
424 YRL 0.8653
425 RVE 0.8653
426 TRP 0.8651
427 SNV 0.8651
428 LEL 0.8650
429 1PS 0.8647
430 DDU 0.8647
431 J9N 0.8645
432 II4 0.8642
433 CSN 0.8640
434 VM1 0.8639
435 ENW 0.8638
436 KYA 0.8637
437 JGB 0.8633
438 S98 0.8632
439 A5P 0.8631
440 2K8 0.8630
441 0DF 0.8629
442 GDL 0.8629
443 KWV 0.8628
444 4JQ 0.8627
445 ERZ 0.8623
446 PH2 0.8622
447 7VP 0.8622
448 8WO 0.8622
449 CIY 0.8621
450 D3G 0.8618
451 BZQ 0.8618
452 IWT 0.8617
453 9FL 0.8616
454 CK2 0.8614
455 RD4 0.8613
456 V1T 0.8612
457 68A 0.8610
458 HCI 0.8609
459 6L6 0.8603
460 IOS 0.8603
461 0FK 0.8603
462 3NY 0.8599
463 NDG 0.8599
464 4WL 0.8597
465 BFL 0.8597
466 1Z6 0.8594
467 4Z1 0.8592
468 IAC 0.8592
469 4TU 0.8586
470 1L5 0.8583
471 P4L 0.8582
472 MZM 0.8581
473 CH9 0.8577
474 6ZW 0.8575
475 LDP 0.8574
476 PO6 0.8573
477 X6W 0.8573
478 AVX 0.8573
479 36E 0.8572
480 ZEA 0.8570
481 92O 0.8563
482 FDR 0.8563
483 BC5 0.8561
484 MS9 0.8560
485 CS2 0.8558
486 AP6 0.8556
487 3D3 0.8553
488 3VW 0.8546
489 KBZ 0.8544
490 JP2 0.8538
491 TCA 0.8538
492 EV2 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5O7E; Ligand: 9NB; 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: 5o7e.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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