Receptor
PDB id Resolution Class Description Source Keywords
2OUA 1.85 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF NOCARDIOPSIS PROTEASE (NAPASE) NOCARDIOPSIS ALBA SERINE PROTEASE; KINETIC STABILITY; ACID STABILITY; ELECTROSHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND MECHANISTIC EXPLORATION OF ACID RESI KINETIC STABILITY FACILITATES EVOLUTION OF EXTREMOP BEHAVIOR J.MOL.BIOL. V. 368 870 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AES A:9001;
B:9002;
 Valid;
Valid;
 none;
none;
 submit data
203.234 C8 H10 F N O2 S c1cc(...
DIO A:9003;
A:9004;
B:9005;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
88.105 C4 H8 O2 C1COC...
GOL A:9007;
A:9009;
B:9006;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:9400;
A:9401;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OUA 1.85 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF NOCARDIOPSIS PROTEASE (NAPASE) NOCARDIOPSIS ALBA SERINE PROTEASE; KINETIC STABILITY; ACID STABILITY; ELECTROSHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND MECHANISTIC EXPLORATION OF ACID RESI KINETIC STABILITY FACILITATES EVOLUTION OF EXTREMOP BEHAVIOR J.MOL.BIOL. V. 368 870 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 2OUA - AES C8 H10 F N O2 S 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 261 families.
1 2OUA - AES C8 H10 F N O2 S c1cc(ccc1C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HPG - BOC ALA ALA PRO GLU n/a n/a
2 5SGA - ACE PRO ALA PRO TYR n/a n/a
3 4SGA Ki = 50 nM ACE PRO ALA PRO PHE n/a n/a
4 2OUA - AES C8 H10 F N O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AES; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AES 1 1
2 ZYX 0.59375 0.734694
Similar Ligands (3D)
Ligand no: 1; Ligand: AES; Similar ligands found: 531
No: Ligand Similarity coefficient
1 4JE 0.9992
2 3W8 0.9903
3 Z13 0.9827
4 4JC 0.9677
5 4NM 0.9647
6 A7N 0.9641
7 A98 0.9634
8 3W3 0.9623
9 3W6 0.9622
10 KBZ 0.9584
11 S0E 0.9558
12 VD9 0.9534
13 I3E 0.9528
14 6KT 0.9525
15 3UF 0.9496
16 ANN 0.9493
17 SNO 0.9484
18 M4S 0.9475
19 5LA 0.9474
20 RNO 0.9465
21 4BZ 0.9457
22 PNZ 0.9456
23 P9E 0.9450
24 RYV 0.9450
25 AZM 0.9448
26 BPN 0.9447
27 E5X 0.9444
28 UNJ 0.9427
29 K4V 0.9424
30 N4E 0.9411
31 EUE 0.9404
32 DVQ 0.9403
33 3ZB 0.9394
34 4BY 0.9390
35 AAN 0.9374
36 0F3 0.9372
37 PZM 0.9356
38 4NZ 0.9355
39 A7H 0.9351
40 4BL 0.9346
41 JBZ 0.9342
42 2QC 0.9339
43 259 0.9324
44 3VS 0.9305
45 ZEC 0.9302
46 FBF 0.9293
47 EZ1 0.9291
48 88L 0.9289
49 QIV 0.9286
50 IBP 0.9282
51 SN4 0.9273
52 3AE 0.9272
53 7MW 0.9270
54 AM4 0.9253
55 4MB 0.9244
56 LQ2 0.9244
57 4CM 0.9243
58 Y3L 0.9242
59 L4K 0.9240
60 M28 0.9239
61 S7J 0.9236
62 8ZE 0.9234
63 AMH 0.9231
64 EE8 0.9230
65 F4K 0.9229
66 TSU 0.9225
67 3VX 0.9215
68 ST3 0.9210
69 B15 0.9210
70 PPN 0.9207
71 YI6 0.9203
72 36M 0.9198
73 4NB 0.9198
74 657 0.9189
75 E7S 0.9184
76 TXW 0.9182
77 86L 0.9179
78 L14 0.9176
79 4I8 0.9172
80 2FX 0.9166
81 K3D 0.9166
82 1FD 0.9166
83 F02 0.9165
84 RBJ 0.9164
85 4J8 0.9158
86 STX 0.9155
87 SSC 0.9154
88 LR5 0.9153
89 4NS 0.9151
90 7FU 0.9150
91 3R4 0.9149
92 QBP 0.9149
93 8WO 0.9148
94 VFG 0.9147
95 N91 0.9145
96 9NB 0.9144
97 AJ1 0.9141
98 KMY 0.9139
99 2BG 0.9136
100 6N4 0.9134
101 OQC 0.9132
102 KDV 0.9129
103 UA5 0.9129
104 X0U 0.9127
105 GO2 0.9124
106 F4E 0.9123
107 1FE 0.9119
108 3VQ 0.9117
109 JMG 0.9114
110 RYY 0.9112
111 EYV 0.9112
112 CPZ 0.9109
113 KLE 0.9106
114 4NP 0.9105
115 7O4 0.9099
116 YRL 0.9092
117 GOE 0.9090
118 36Y 0.9080
119 CWJ 0.9080
120 BL0 0.9077
121 PNP 0.9075
122 2O8 0.9074
123 BPW 0.9073
124 1F1 0.9073
125 C1M 0.9073
126 6FB 0.9073
127 4FA 0.9068
128 RA7 0.9066
129 J6W 0.9065
130 ZZA 0.9064
131 A5P 0.9064
132 42J 0.9063
133 AEG 0.9062
134 SAN 0.9061
135 94W 0.9060
136 J1K 0.9060
137 FBS 0.9053
138 KLS 0.9052
139 XIY 0.9050
140 MR1 0.9043
141 ODK 0.9041
142 AEF 0.9039
143 AMS 0.9036
144 717 0.9033
145 ST2 0.9031
146 8V8 0.9024
147 4HP 0.9024
148 JAH 0.9022
149 HNT 0.9019
150 HRM 0.9017
151 SNU 0.9015
152 PRL 0.9015
153 54Z 0.9015
154 K82 0.9012
155 BCU 0.9011
156 PQZ 0.9007
157 2A9 0.9004
158 1A5 0.9004
159 12T 0.9004
160 363 0.9004
161 AJG 0.9004
162 MSR 0.9003
163 1OS 0.9002
164 NAG 0.9001
165 VC3 0.9000
166 428 0.9000
167 K97 0.8998
168 0NX 0.8996
169 549 0.8990
170 MAJ 0.8990
171 EYJ 0.8989
172 SKF 0.8987
173 6FZ 0.8986
174 3XR 0.8983
175 JA5 0.8983
176 HC4 0.8983
177 HDH 0.8981
178 XCG 0.8980
179 ESX 0.8980
180 5TT 0.8976
181 AAS 0.8971
182 FCR 0.8966
183 LR8 0.8964
184 80G 0.8963
185 Z82 0.8962
186 ZHA 0.8961
187 MD6 0.8958
188 TZF 0.8958
189 1EB 0.8957
190 ITE 0.8956
191 DHY 0.8955
192 OHJ 0.8951
193 L1O 0.8951
194 NFM 0.8950
195 EVF 0.8949
196 SW7 0.8949
197 ATX 0.8948
198 TAG 0.8948
199 5RP 0.8947
200 0UL 0.8946
201 A5E 0.8942
202 PQM 0.8942
203 MS9 0.8940
204 K7H 0.8939
205 YPN 0.8939
206 9R5 0.8938
207 TYL 0.8937
208 0HO 0.8937
209 LO1 0.8933
210 PBZ 0.8933
211 3N1 0.8930
212 492 0.8927
213 TFM 0.8927
214 DER 0.8925
215 R5P 0.8924
216 5SP 0.8924
217 27K 0.8924
218 0HN 0.8923
219 E4P 0.8922
220 15E 0.8917
221 NOK 0.8917
222 4JL 0.8917
223 DEZ 0.8916
224 JAW 0.8916
225 5H6 0.8916
226 NF3 0.8915
227 JB8 0.8913
228 L15 0.8913
229 HBD 0.8912
230 N1E 0.8909
231 AC6 0.8909
232 DJN 0.8906
233 4MA 0.8904
234 P81 0.8904
235 JDN 0.8904
236 PHB 0.8903
237 C2B 0.8902
238 NPO 0.8902
239 OTR 0.8901
240 6NI 0.8900
241 PAB 0.8898
242 N2I 0.8897
243 LDP 0.8893
244 OW7 0.8892
245 ICB 0.8890
246 36E 0.8890
247 5NI 0.8887
248 3A9 0.8887
249 RES 0.8887
250 EZL 0.8885
251 BCH 0.8884
252 R9Y 0.8881
253 LPK 0.8879
254 SWX 0.8876
255 2HU 0.8873
256 FBA 0.8871
257 72D 0.8870
258 BZ2 0.8869
259 GWM 0.8867
260 G14 0.8866
261 EPR 0.8866
262 CLW 0.8865
263 P72 0.8860
264 4AF 0.8859
265 5OO 0.8855
266 LNR 0.8855
267 SLS 0.8850
268 2ZM 0.8850
269 MP5 0.8850
270 4YO 0.8849
271 3C4 0.8848
272 1P8 0.8846
273 EG0 0.8846
274 4SX 0.8846
275 EFF 0.8845
276 4RU 0.8844
277 4BX 0.8841
278 APS 0.8841
279 15N 0.8840
280 6NT 0.8839
281 M1T 0.8838
282 W81 0.8838
283 EYY 0.8837
284 4CN 0.8837
285 TMG 0.8836
286 TID 0.8835
287 AN3 0.8833
288 8NB 0.8833
289 8XL 0.8833
290 4WL 0.8833
291 R52 0.8832
292 PQS 0.8831
293 1Y6 0.8829
294 FUD 0.8825
295 IAC 0.8824
296 LLH 0.8822
297 535 0.8822
298 X0V 0.8820
299 DXP 0.8819
300 0JD 0.8819
301 92G 0.8819
302 ES2 0.8819
303 PBN 0.8817
304 3NY 0.8816
305 7N8 0.8816
306 ODO 0.8816
307 GJP 0.8815
308 3QV 0.8815
309 2HC 0.8814
310 I2E 0.8814
311 0TU 0.8812
312 GVY 0.8811
313 PFL 0.8811
314 6P3 0.8810
315 ALE 0.8809
316 R7T 0.8808
317 NK5 0.8807
318 A2G 0.8806
319 S24 0.8803
320 N7I 0.8803
321 HHH 0.8800
322 1M2 0.8798
323 5TY 0.8797
324 CFA 0.8797
325 A6W 0.8796
326 5GT 0.8795
327 ABI 0.8794
328 PTB 0.8790
329 B1J 0.8789
330 TYE 0.8789
331 PHE 0.8788
332 PPT 0.8788
333 PH3 0.8786
334 ARP 0.8785
335 9BF 0.8782
336 A5Q 0.8782
337 2WU 0.8780
338 FF2 0.8779
339 174 0.8778
340 S7S 0.8778
341 S98 0.8777
342 TGX 0.8775
343 DZA 0.8774
344 AHC 0.8773
345 GXY 0.8773
346 2BX 0.8772
347 5XC 0.8771
348 3DM 0.8770
349 9FH 0.8767
350 826 0.8764
351 CIY 0.8763
352 L1Q 0.8759
353 MQN 0.8758
354 HPP 0.8757
355 J38 0.8753
356 L1T 0.8753
357 BNF 0.8751
358 PUE 0.8751
359 1X4 0.8750
360 SRO 0.8749
361 8CC 0.8748
362 BQ2 0.8748
363 CUW 0.8748
364 4P5 0.8748
365 27B 0.8747
366 FDR 0.8747
367 2PK 0.8746
368 J9N 0.8743
369 9ZE 0.8741
370 RSV 0.8739
371 ESP 0.8737
372 1SA 0.8737
373 IOS 0.8736
374 NDG 0.8735
375 KOJ 0.8735
376 HX4 0.8734
377 E79 0.8734
378 JND 0.8734
379 OOG 0.8734
380 FHV 0.8733
381 1Z6 0.8732
382 HHS 0.8732
383 36R 0.8731
384 MKN 0.8730
385 M4N 0.8728
386 SYE 0.8728
387 THA 0.8727
388 EUH 0.8727
389 152 0.8725
390 SOR 0.8725
391 RKV 0.8721
392 258 0.8721
393 3HG 0.8715
394 HBA 0.8715
395 4ZA 0.8714
396 8D6 0.8714
397 4TU 0.8713
398 IWT 0.8713
399 IPB 0.8712
400 4AA 0.8711
401 EKZ 0.8711
402 IFP 0.8710
403 KJU 0.8709
404 C53 0.8709
405 XUL 0.8708
406 DHB 0.8708
407 4JQ 0.8708
408 BHQ 0.8705
409 IOP 0.8704
410 OLU 0.8700
411 GF4 0.8700
412 M78 0.8699
413 EN1 0.8698
414 4VP 0.8692
415 CSN 0.8692
416 KTJ 0.8692
417 L03 0.8691
418 3HM 0.8690
419 FZM 0.8690
420 DDU 0.8690
421 INO 0.8689
422 2PV 0.8688
423 4V2 0.8688
424 HMH 0.8687
425 68A 0.8687
426 S60 0.8686
427 SG3 0.8685
428 7EH 0.8684
429 JLZ 0.8679
430 5O6 0.8675
431 PGH 0.8674
432 FA0 0.8674
433 KMH 0.8674
434 GLO 0.8673
435 GB5 0.8672
436 6RQ 0.8672
437 9GB 0.8672
438 5GU 0.8670
439 NYL 0.8667
440 13P 0.8667
441 BBK 0.8667
442 E3X 0.8666
443 CS2 0.8665
444 BGU 0.8664
445 NSP 0.8664
446 4FH 0.8664
447 GZQ 0.8663
448 PH2 0.8662
449 449 0.8662
450 X1R 0.8661
451 FHC 0.8659
452 NGA 0.8658
453 ENO 0.8658
454 YE6 0.8655
455 HHI 0.8653
456 A5H 0.8651
457 NPA 0.8651
458 M25 0.8650
459 1OT 0.8650
460 9VQ 0.8649
461 93K 0.8649
462 54E 0.8649
463 4NC 0.8648
464 5RD 0.8647
465 TWO 0.8646
466 F1A 0.8646
467 VGS 0.8646
468 S62 0.8646
469 VGD 0.8645
470 FER 0.8645
471 DOB 0.8643
472 DHI 0.8642
473 DMA 0.8642
474 IPE 0.8640
475 ZZT 0.8640
476 2HO 0.8640
477 DVK 0.8636
478 PPY 0.8636
479 BNX 0.8635
480 CHB 0.8634
481 4M0 0.8632
482 JCZ 0.8632
483 60L 0.8630
484 R1P 0.8622
485 DE5 0.8620
486 0FN 0.8615
487 24B 0.8614
488 6MW 0.8613
489 BZJ 0.8612
490 EV2 0.8611
491 IQ5 0.8610
492 HIS 0.8610
493 EFR 0.8610
494 SYV 0.8606
495 61M 0.8600
496 IHB 0.8600
497 LYS 0.8597
498 SJK 0.8597
499 2EC 0.8597
500 TRP 0.8597
501 DHC 0.8594
502 4HM 0.8594
503 IS2 0.8593
504 BHA 0.8592
505 P9P 0.8580
506 OVP 0.8579
507 WA1 0.8573
508 QME 0.8572
509 URS 0.8570
510 S8A 0.8570
511 6DH 0.8570
512 9TW 0.8568
513 PA5 0.8568
514 R10 0.8567
515 XM0 0.8564
516 4AU 0.8563
517 56D 0.8560
518 4FE 0.8559
519 FOM 0.8559
520 TYR 0.8553
521 TH7 0.8549
522 ZZZ 0.8548
523 GP9 0.8547
524 N2M 0.8547
525 XIZ 0.8546
526 6SD 0.8540
527 SME 0.8536
528 QSB 0.8533
529 V1T 0.8528
530 EXD 0.8524
531 BVA 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OUA; Ligand: AES; 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: 2oua.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2OUA; Ligand: AES; 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: 2oua.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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