Receptor
PDB id Resolution Class Description Source Keywords
1ai5 2.36 Å EC: 3.5.1.11 PENICILLIN ACYLASE COMPLEXED WITH M-NITROPHENYLACETIC ACID ESCHERICHIA COLI ANTIBIOTIC RESISTANCE LIGAND INDUCED CONFORMATIONAL CHANGEHYDROLASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGE IN PENICILLIN J.MOL.BIOL. V. 284 463 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:558;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
MNP B:559;
 Valid;
 none;
 Ki = 0.189 mM
181.145 C8 H7 N O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AJQ 2.05 Å EC: 3.5.1.11 PENICILLIN ACYLASE COMPLEXED WITH THIOPHENEACETIC ACID ESCHERICHIA COLI ANTIBIOTIC RESISTANCE LIGAND INDUCED CONFORMATIONAL CHANGEHYDROLASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGE IN PENICILLIN J.MOL.BIOL. V. 284 463 1998
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GM7 - PNN C16 H18 N2 O4 S CC1([C@@H]....
2 1K7D Ki = 0.47 mM GRO C9 H10 O2 C[C@H](c1c....
3 1AJQ Ki = 0.049 mM SPA C6 H6 O2 S c1cc(sc1)C....
4 1KEC Ki = 0.2 mM GRO C9 H10 O2 C[C@H](c1c....
5 1GM9 - SOX C16 H20 N2 O5 S CC1([C@@H]....
6 1AI5 Ki = 0.189 mM MNP C8 H7 N O4 c1cc(cc(c1....
7 1AJN Ki = 2.32 mM AAN C8 H7 N O4 c1cc(ccc1C....
8 1PNL - PAC C8 H8 O2 c1ccc(cc1)....
9 1K5Q Ki = 1.1 mM PAC C8 H8 O2 c1ccc(cc1)....
10 1FXH - PAC C8 H8 O2 c1ccc(cc1)....
11 1AI4 Ki = 3.13 mM DHY C8 H8 O4 c1cc(c(cc1....
12 1FXV - PNN C16 H18 N2 O4 S CC1([C@@H]....
13 1AJP Ki = 5.85 mM OMD C8 H8 O4 c1cc(c(cc1....
14 1K5S Ki = 0.124 mM GRO C9 H10 O2 C[C@H](c1c....
15 1GM8 - SOX C16 H20 N2 O5 S CC1([C@@H]....
16 1AI7 Ki = 0.082 mM IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GM7 - PNN C16 H18 N2 O4 S CC1([C@@H]....
2 1K7D Ki = 0.47 mM GRO C9 H10 O2 C[C@H](c1c....
3 1AJQ Ki = 0.049 mM SPA C6 H6 O2 S c1cc(sc1)C....
4 1KEC Ki = 0.2 mM GRO C9 H10 O2 C[C@H](c1c....
5 1GM9 - SOX C16 H20 N2 O5 S CC1([C@@H]....
6 1AI5 Ki = 0.189 mM MNP C8 H7 N O4 c1cc(cc(c1....
7 1AJN Ki = 2.32 mM AAN C8 H7 N O4 c1cc(ccc1C....
8 1PNL - PAC C8 H8 O2 c1ccc(cc1)....
9 1K5Q Ki = 1.1 mM PAC C8 H8 O2 c1ccc(cc1)....
10 1FXH - PAC C8 H8 O2 c1ccc(cc1)....
11 1AI4 Ki = 3.13 mM DHY C8 H8 O4 c1cc(c(cc1....
12 1FXV - PNN C16 H18 N2 O4 S CC1([C@@H]....
13 1AJP Ki = 5.85 mM OMD C8 H8 O4 c1cc(c(cc1....
14 1K5S Ki = 0.124 mM GRO C9 H10 O2 C[C@H](c1c....
15 1GM8 - SOX C16 H20 N2 O5 S CC1([C@@H]....
16 1AI7 Ki = 0.082 mM IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GM7 - PNN C16 H18 N2 O4 S CC1([C@@H]....
2 1K7D Ki = 0.47 mM GRO C9 H10 O2 C[C@H](c1c....
3 1AJQ Ki = 0.049 mM SPA C6 H6 O2 S c1cc(sc1)C....
4 1KEC Ki = 0.2 mM GRO C9 H10 O2 C[C@H](c1c....
5 1GM9 - SOX C16 H20 N2 O5 S CC1([C@@H]....
6 1AI5 Ki = 0.189 mM MNP C8 H7 N O4 c1cc(cc(c1....
7 1AJN Ki = 2.32 mM AAN C8 H7 N O4 c1cc(ccc1C....
8 1PNL - PAC C8 H8 O2 c1ccc(cc1)....
9 1K5Q Ki = 1.1 mM PAC C8 H8 O2 c1ccc(cc1)....
10 1FXH - PAC C8 H8 O2 c1ccc(cc1)....
11 1AI4 Ki = 3.13 mM DHY C8 H8 O4 c1cc(c(cc1....
12 1FXV - PNN C16 H18 N2 O4 S CC1([C@@H]....
13 1AJP Ki = 5.85 mM OMD C8 H8 O4 c1cc(c(cc1....
14 1K5S Ki = 0.124 mM GRO C9 H10 O2 C[C@H](c1c....
15 1GM8 - SOX C16 H20 N2 O5 S CC1([C@@H]....
16 1AI7 Ki = 0.082 mM IPH C6 H6 O c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MNP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MNP 1 1
2 AAN 0.477273 1
3 NPA 0.44898 0.813953
4 MD5 0.419355 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: MNP; Similar ligands found: 503
No: Ligand Similarity coefficient
1 XEN 0.9713
2 TSR 0.9610
3 IAC 0.9610
4 DHY 0.9595
5 RD4 0.9506
6 OW7 0.9502
7 SSC 0.9486
8 HLP 0.9446
9 SRO 0.9440
10 IOS 0.9440
11 61M 0.9409
12 MQB 0.9402
13 CSN 0.9391
14 SBK 0.9384
15 M5H 0.9369
16 PDC 0.9367
17 OMD 0.9365
18 3HP 0.9354
19 TSS 0.9338
20 PD2 0.9323
21 M3Q 0.9321
22 7ZC 0.9320
23 4AV 0.9304
24 3EB 0.9300
25 ARP 0.9292
26 EWG 0.9285
27 NVU 0.9285
28 ZON 0.9281
29 BB4 0.9280
30 I2E 0.9271
31 NLA 0.9265
32 DNF 0.9258
33 4A5 0.9245
34 FWB 0.9238
35 6DP 0.9237
36 263 0.9232
37 2SX 0.9224
38 SAF 0.9224
39 6J9 0.9221
40 DTR 0.9212
41 BK9 0.9212
42 QMS 0.9210
43 5F5 0.9201
44 EOL 0.9196
45 57O 0.9191
46 0LH 0.9189
47 EYY 0.9187
48 9BF 0.9186
49 F52 0.9186
50 S24 0.9179
51 8GK 0.9178
52 SYE 0.9168
53 LEL 0.9167
54 H7Y 0.9163
55 CFA 0.9152
56 8XL 0.9145
57 YTX 0.9145
58 8G0 0.9141
59 VM1 0.9140
60 3R6 0.9140
61 PQZ 0.9138
62 ITW 0.9133
63 1QP 0.9133
64 9UL 0.9132
65 MYI 0.9130
66 AEH 0.9121
67 8U3 0.9115
68 EXR 0.9114
69 OW4 0.9113
70 790 0.9105
71 463 0.9099
72 HA5 0.9099
73 IOP 0.9097
74 TRP 0.9095
75 2UZ 0.9093
76 4OG 0.9092
77 9KH 0.9085
78 BL0 0.9084
79 2O6 0.9080
80 EYJ 0.9079
81 LDP 0.9073
82 R8Y 0.9070
83 APS 0.9068
84 AMR 0.9066
85 X6P 0.9066
86 TZM 0.9066
87 SQV 0.9064
88 9FE 0.9057
89 C2Y 0.9049
90 6HO 0.9047
91 HQ9 0.9043
92 OVM 0.9042
93 MZM 0.9042
94 92P 0.9041
95 ONR 0.9037
96 OVP 0.9037
97 DA4 0.9035
98 6VD 0.9033
99 NFM 0.9031
100 7MX 0.9030
101 657 0.9027
102 FXH 0.9023
103 HLD 0.9016
104 AZM 0.9009
105 0F9 0.9009
106 R20 0.9006
107 LNR 0.9005
108 3MB 0.9002
109 14W 0.8999
110 2LY 0.8997
111 5WN 0.8993
112 2FY 0.8992
113 M5E 0.8991
114 KDG 0.8989
115 DHC 0.8986
116 VNL 0.8981
117 XQI 0.8980
118 OTD 0.8977
119 6TZ 0.8976
120 DNC 0.8976
121 MP5 0.8974
122 TXW 0.8972
123 NIY 0.8971
124 42J 0.8971
125 EUH 0.8970
126 OOG 0.8970
127 535 0.8968
128 AX3 0.8968
129 MAJ 0.8966
130 2UD 0.8964
131 VXX 0.8960
132 HC4 0.8958
133 NLG 0.8958
134 NBG 0.8957
135 4TU 0.8957
136 4ME 0.8955
137 069 0.8955
138 5OF 0.8952
139 EYV 0.8950
140 KYA 0.8949
141 HQJ 0.8947
142 OKM 0.8947
143 BQ2 0.8946
144 5FL 0.8946
145 MR1 0.8944
146 M4E 0.8943
147 CXH 0.8940
148 0GZ 0.8938
149 5WU 0.8936
150 U7E 0.8935
151 5OB 0.8931
152 15N 0.8929
153 F31 0.8928
154 9F8 0.8925
155 DEW 0.8922
156 30G 0.8921
157 5NI 0.8920
158 7I2 0.8920
159 FTV 0.8920
160 G6P 0.8917
161 PHE 0.8916
162 R9G 0.8908
163 JFJ 0.8902
164 AHN 0.8901
165 ALN 0.8901
166 1F1 0.8899
167 G1P 0.8899
168 6R8 0.8899
169 NGT 0.8897
170 NQH 0.8896
171 HHT 0.8896
172 9ZE 0.8889
173 0JD 0.8889
174 MHK 0.8888
175 1A7 0.8888
176 AVA 0.8887
177 MS0 0.8887
178 ICO 0.8886
179 JXZ 0.8883
180 78U 0.8883
181 TQU 0.8879
182 ZME 0.8879
183 5RN 0.8876
184 HA7 0.8875
185 I59 0.8875
186 3VW 0.8875
187 5LD 0.8874
188 5XB 0.8874
189 JB8 0.8874
190 M6Z 0.8874
191 9R5 0.8872
192 7MW 0.8872
193 R2P 0.8872
194 RK4 0.8872
195 RVE 0.8872
196 IFG 0.8872
197 NAG 0.8869
198 JDN 0.8868
199 8WT 0.8867
200 H4E 0.8867
201 M02 0.8867
202 FWD 0.8864
203 ONZ 0.8864
204 2ZM 0.8863
205 8VN 0.8863
206 CWD 0.8862
207 ODO 0.8862
208 S7G 0.8862
209 6NT 0.8861
210 7FF 0.8860
211 N7I 0.8859
212 AS3 0.8859
213 EV0 0.8859
214 L21 0.8858
215 5F8 0.8855
216 2HU 0.8855
217 DTE 0.8854
218 EV3 0.8854
219 F69 0.8854
220 BG6 0.8853
221 67Y 0.8851
222 6HP 0.8850
223 4XV 0.8849
224 4HP 0.8848
225 6NI 0.8847
226 MB1 0.8847
227 4I8 0.8845
228 8ZE 0.8844
229 ABI 0.8843
230 OGA 0.8842
231 M1E 0.8840
232 1AL 0.8839
233 DI6 0.8836
234 LYL 0.8835
235 M0W 0.8834
236 GV9 0.8833
237 8HC 0.8833
238 3NY 0.8833
239 NIP 0.8832
240 4KL 0.8830
241 HPT 0.8829
242 CX4 0.8829
243 0HN 0.8828
244 3C4 0.8827
245 0FK 0.8824
246 CH9 0.8823
247 N3W 0.8823
248 52C 0.8823
249 EV2 0.8822
250 M2K 0.8820
251 GZ2 0.8820
252 EUG 0.8817
253 7VS 0.8817
254 TYL 0.8817
255 AHC 0.8816
256 JAW 0.8816
257 N8Y 0.8816
258 KED 0.8816
259 AC2 0.8816
260 EXL 0.8815
261 3A9 0.8814
262 NCD 0.8813
263 BCU 0.8811
264 49O 0.8810
265 PPT 0.8808
266 0HO 0.8808
267 M0Q 0.8807
268 36M 0.8806
269 HJH 0.8806
270 MS9 0.8805
271 EYA 0.8800
272 V55 0.8800
273 23J 0.8799
274 42C 0.8799
275 5JT 0.8797
276 TNX 0.8796
277 2F6 0.8795
278 JR2 0.8794
279 YOF 0.8792
280 XRX 0.8792
281 ZIQ 0.8791
282 JF1 0.8789
283 BWD 0.8786
284 PRO GLY 0.8784
285 F12 0.8784
286 ALE 0.8783
287 LZ2 0.8783
288 EYM 0.8782
289 TT4 0.8782
290 CIT 0.8782
291 NLQ 0.8781
292 BZ3 0.8780
293 LTN 0.8778
294 JND 0.8775
295 NWD 0.8774
296 7WR 0.8773
297 S3P 0.8772
298 ABF 0.8770
299 PRZ 0.8768
300 SHA 0.8768
301 S7A 0.8767
302 5O5 0.8765
303 R1P 0.8761
304 4XS 0.8761
305 091 0.8761
306 3Y7 0.8758
307 LTT 0.8755
308 YPN 0.8755
309 89J 0.8752
310 IWD 0.8750
311 B2J 0.8747
312 5ZZ 0.8747
313 PJL 0.8746
314 H7S 0.8744
315 6XI 0.8744
316 N2Z 0.8743
317 KF5 0.8743
318 54X 0.8742
319 M1Z 0.8741
320 KTW 0.8741
321 5XC 0.8741
322 QUS 0.8739
323 67X 0.8737
324 HBI 0.8737
325 ISC 0.8736
326 AKG 0.8735
327 CLU 0.8734
328 4VS 0.8728
329 96Z 0.8727
330 2K8 0.8726
331 AVO 0.8725
332 XDK 0.8725
333 SKF 0.8724
334 GO2 0.8723
335 KDF 0.8722
336 CTE 0.8722
337 TOH 0.8721
338 GCO 0.8720
339 NOK 0.8717
340 F9Y 0.8715
341 UAN 0.8714
342 5NS 0.8714
343 GLU 0.8714
344 XFE 0.8714
345 ARG 0.8713
346 YIH 0.8712
347 CWJ 0.8710
348 0A1 0.8709
349 ESI 0.8707
350 HJB 0.8706
351 SDF 0.8705
352 MPK 0.8704
353 DIE 0.8703
354 D1G 0.8701
355 GLO 0.8700
356 FE DB1 0.8700
357 JRB 0.8700
358 FLC 0.8698
359 FIX 0.8696
360 41K 0.8695
361 I3A 0.8695
362 SOR 0.8695
363 33S 0.8694
364 2AL 0.8692
365 MIG 0.8690
366 3B4 0.8688
367 P9E 0.8687
368 PA5 0.8687
369 AOR 0.8684
370 DGN 0.8681
371 GNL 0.8681
372 3IB 0.8681
373 3TC 0.8680
374 9X5 0.8680
375 B2Y 0.8679
376 ASC 0.8679
377 HNL 0.8678
378 N2I 0.8677
379 NSG 0.8676
380 1SS 0.8676
381 Z5P 0.8674
382 CE2 0.8673
383 KP6 0.8670
384 LIP 0.8669
385 DGL 0.8668
386 TYE 0.8668
387 5AD 0.8667
388 C82 0.8666
389 5TZ 0.8666
390 DG2 0.8666
391 DJN 0.8664
392 HHH 0.8664
393 KDO 0.8661
394 S0E 0.8661
395 772 0.8659
396 264 0.8659
397 SG2 0.8658
398 NGW 0.8656
399 K48 0.8655
400 6KT 0.8649
401 F0J 0.8649
402 CKA 0.8648
403 5DL 0.8648
404 AKH 0.8647
405 4HM 0.8646
406 CGW 0.8645
407 NYL 0.8643
408 GDE 0.8642
409 PVQ 0.8640
410 SLY 0.8639
411 46P 0.8639
412 PVK 0.8637
413 KYN 0.8637
414 PQK 0.8636
415 T9G 0.8635
416 5DS 0.8634
417 GZQ 0.8634
418 BPY 0.8631
419 IQ5 0.8631
420 FUD 0.8631
421 M1H 0.8630
422 BGC 0.8630
423 CIY 0.8630
424 II6 0.8628
425 DBJ 0.8626
426 AUV 0.8626
427 M78 0.8626
428 2ZQ 0.8625
429 1FE 0.8625
430 DXP 0.8624
431 SR4 0.8624
432 BNF 0.8624
433 FP1 0.8623
434 REL 0.8622
435 BZE 0.8621
436 0GY 0.8618
437 5XW 0.8617
438 IBM 0.8616
439 EXD 0.8614
440 HLZ 0.8614
441 WVV 0.8613
442 8WZ 0.8612
443 5WY 0.8612
444 1WC 0.8612
445 YZM 0.8612
446 TI7 0.8610
447 CC5 0.8610
448 Q6T 0.8610
449 4ZD 0.8609
450 2LP 0.8607
451 NCT 0.8606
452 42A 0.8606
453 0OL 0.8604
454 L5V 0.8601
455 1VK 0.8600
456 3HG 0.8596
457 NDG 0.8596
458 XI7 0.8595
459 5V7 0.8595
460 THM 0.8594
461 V1T 0.8592
462 ASE 0.8592
463 K7M 0.8592
464 49N 0.8591
465 MIL 0.8585
466 1SV 0.8583
467 LZM 0.8582
468 PLP 0.8579
469 4NS 0.8579
470 HMQ 0.8577
471 LFQ 0.8572
472 3YP 0.8571
473 E4P 0.8571
474 TRC 0.8569
475 CPW 0.8566
476 JZ4 0.8565
477 261 0.8565
478 5MK 0.8565
479 INE 0.8564
480 4V2 0.8563
481 GAL 0.8561
482 KP2 0.8561
483 HIS 0.8560
484 W81 0.8560
485 URC 0.8558
486 6HX 0.8558
487 7ME 0.8555
488 5OO 0.8551
489 5NE 0.8550
490 5GT 0.8548
491 7HQ 0.8546
492 LSQ 0.8542
493 9FL 0.8539
494 LPK 0.8539
495 7O4 0.8538
496 6FZ 0.8536
497 FBW 0.8532
498 RUY 0.8528
499 3BU 0.8527
500 FHC 0.8525
501 EY7 0.8522
502 TIU 0.8518
503 3DO 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AJQ; Ligand: SPA; 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: 1ajq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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