Receptor
PDB id Resolution Class Description Source Keywords
1AJN 2.36 Å EC: 3.5.1.11 PENICILLIN ACYLASE COMPLEXED WITH P-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
AAN B:559;
 Valid;
 none;
 Ki = 2.32 mM
181.145 C8 H7 N O4 c1cc(...
CA B:558;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
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: AAN; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 AAN 1 1
2 BPN 0.527778 0.763158
3 PPN 0.5 0.790698
4 4NM 0.486486 0.684211
5 PNZ 0.486486 0.634146
6 MNP 0.477273 1
7 4NB 0.473684 0.914286
8 PNC 0.45283 0.648148
9 NPO 0.444444 0.736842
10 NPA 0.434783 0.813953
Similar Ligands (3D)
Ligand no: 1; Ligand: AAN; Similar ligands found: 504
No: Ligand Similarity coefficient
1 4NS 0.9508
2 K4V 0.9482
3 EYV 0.9476
4 DHY 0.9476
5 3VX 0.9453
6 4NP 0.9442
7 FER 0.9418
8 Z13 0.9394
9 4MB 0.9387
10 AES 0.9374
11 B41 0.9369
12 PNP 0.9367
13 I2E 0.9344
14 4BX 0.9324
15 APS 0.9320
16 RNO 0.9306
17 IAC 0.9305
18 DEW 0.9294
19 4HP 0.9273
20 ARP 0.9271
21 TMG 0.9267
22 3C4 0.9263
23 F4E 0.9261
24 BL0 0.9259
25 SYE 0.9247
26 SNO 0.9234
27 259 0.9226
28 2O8 0.9211
29 TYL 0.9211
30 2FX 0.9210
31 PHE 0.9192
32 EYJ 0.9191
33 AEG 0.9186
34 BQ2 0.9180
35 A7N 0.9173
36 FWD 0.9168
37 HC4 0.9166
38 EYY 0.9162
39 3N1 0.9153
40 LDP 0.9153
41 TSR 0.9151
42 YI6 0.9151
43 HHH 0.9142
44 M5E 0.9140
45 UA5 0.9138
46 IOP 0.9137
47 535 0.9131
48 TYE 0.9128
49 LVD 0.9121
50 8U3 0.9117
51 ST3 0.9117
52 CWD 0.9111
53 SBK 0.9105
54 N91 0.9105
55 S24 0.9104
56 LNR 0.9100
57 657 0.9100
58 EUH 0.9099
59 MR1 0.9092
60 61M 0.9091
61 5DS 0.9091
62 PQZ 0.9088
63 YRL 0.9086
64 N4E 0.9083
65 9BF 0.9082
66 I3E 0.9079
67 4FA 0.9079
68 J6W 0.9077
69 PO6 0.9071
70 AM4 0.9071
71 CFA 0.9070
72 AEF 0.9068
73 YPN 0.9062
74 DAH 0.9060
75 R7T 0.9059
76 OTR 0.9057
77 42J 0.9055
78 6FZ 0.9055
79 E5X 0.9052
80 NFM 0.9049
81 4BZ 0.9048
82 ALE 0.9045
83 MP5 0.9045
84 0JD 0.9041
85 88L 0.9039
86 YZM 0.9039
87 HDH 0.9035
88 BWD 0.9034
89 GZ2 0.9033
90 JDN 0.9032
91 4JE 0.9029
92 KMY 0.9021
93 OOG 0.9021
94 C82 0.9018
95 4I8 0.9015
96 CXH 0.9014
97 FBF 0.9013
98 PH3 0.9012
99 HCI 0.9012
100 PZM 0.9010
101 NYL 0.9009
102 GWM 0.9007
103 RBJ 0.9003
104 1FD 0.9003
105 1OS 0.9001
106 HHI 0.9000
107 AMH 0.8998
108 JB8 0.8995
109 9VQ 0.8994
110 2ZM 0.8994
111 9R5 0.8991
112 ZON 0.8991
113 SSC 0.8989
114 HWD 0.8987
115 AHC 0.8986
116 EOL 0.8985
117 6NT 0.8979
118 4NZ 0.8978
119 DTY 0.8975
120 4CM 0.8974
121 HSX 0.8973
122 264 0.8973
123 36M 0.8973
124 HPP 0.8970
125 TCA 0.8968
126 1F1 0.8967
127 92G 0.8965
128 E7S 0.8964
129 PLP 0.8962
130 NFA 0.8960
131 PLR 0.8959
132 TYC 0.8959
133 PPT 0.8958
134 F4K 0.8955
135 YOF 0.8955
136 NOK 0.8954
137 IYR 0.8954
138 86L 0.8954
139 TYR 0.8946
140 TZF 0.8945
141 LR5 0.8945
142 56D 0.8940
143 ENO 0.8940
144 IOS 0.8940
145 HNL 0.8939
146 54Z 0.8937
147 6HO 0.8936
148 K97 0.8935
149 15N 0.8933
150 NAG 0.8933
151 HXY 0.8933
152 XIY 0.8932
153 DHC 0.8932
154 3AE 0.8932
155 N2I 0.8931
156 PBN 0.8931
157 2BG 0.8931
158 A5E 0.8929
159 YTX 0.8928
160 L14 0.8927
161 6NI 0.8924
162 EVF 0.8923
163 S7J 0.8923
164 DJN 0.8921
165 R2P 0.8920
166 BNF 0.8918
167 MAJ 0.8918
168 ODO 0.8918
169 HNK 0.8916
170 6ZX 0.8916
171 3XR 0.8915
172 GO2 0.8911
173 AHN 0.8911
174 PPY 0.8910
175 CS2 0.8910
176 363 0.8908
177 N7I 0.8907
178 428 0.8907
179 ANN 0.8905
180 2HC 0.8903
181 S0W 0.8903
182 S7G 0.8902
183 268 0.8900
184 258 0.8900
185 HFA 0.8900
186 YIE 0.8900
187 AEH 0.8899
188 4ZD 0.8897
189 9UL 0.8897
190 ICB 0.8897
191 SOR 0.8896
192 3H2 0.8896
193 BPW 0.8895
194 4TB 0.8894
195 9ZE 0.8894
196 0A1 0.8893
197 MD6 0.8893
198 A7H 0.8891
199 IWD 0.8891
200 6KT 0.8890
201 OMD 0.8890
202 DEZ 0.8889
203 6C5 0.8888
204 DVQ 0.8885
205 6C9 0.8883
206 QIV 0.8880
207 S8A 0.8880
208 JAW 0.8879
209 4AF 0.8875
210 4LV 0.8875
211 CLU 0.8872
212 PRO GLY 0.8872
213 DTR 0.8872
214 FF2 0.8871
215 5NI 0.8871
216 1Z6 0.8871
217 5O6 0.8869
218 MSR 0.8868
219 CC5 0.8866
220 0HN 0.8863
221 4JC 0.8863
222 KYN 0.8863
223 VC3 0.8862
224 R9Y 0.8862
225 NDG 0.8861
226 HX4 0.8861
227 HIS 0.8860
228 OHJ 0.8860
229 XI7 0.8860
230 B40 0.8859
231 6HP 0.8858
232 FK8 0.8857
233 KTJ 0.8856
234 PAU 0.8856
235 PUE 0.8854
236 36E 0.8849
237 CWJ 0.8849
238 AZM 0.8849
239 P93 0.8849
240 ABF 0.8848
241 263 0.8845
242 8ZE 0.8842
243 XCG 0.8841
244 50C 0.8841
245 TSS 0.8841
246 LQ2 0.8840
247 ST2 0.8837
248 BZ2 0.8836
249 LGT 0.8835
250 TRP 0.8832
251 F90 0.8829
252 NGA 0.8829
253 MXD 0.8827
254 1X4 0.8826
255 0HO 0.8826
256 5AD 0.8825
257 5XB 0.8824
258 IBP 0.8822
259 P81 0.8821
260 OGA 0.8819
261 8WO 0.8815
262 1L5 0.8815
263 Y3L 0.8814
264 BNL 0.8813
265 O45 0.8812
266 NQH 0.8812
267 BP7 0.8808
268 ESP 0.8803
269 4FP 0.8801
270 G6P 0.8801
271 BG6 0.8801
272 X48 0.8799
273 80G 0.8797
274 2K8 0.8796
275 QUS 0.8795
276 5LD 0.8795
277 ITW 0.8794
278 XIZ 0.8793
279 HNH 0.8790
280 BPY 0.8789
281 GCO 0.8787
282 SN4 0.8786
283 PLP PMP 0.8785
284 FHC 0.8784
285 HJH 0.8783
286 SRO 0.8781
287 3EB 0.8781
288 1BN 0.8780
289 ATX 0.8774
290 XDK 0.8772
291 4LW 0.8771
292 GAE 0.8771
293 GVA 0.8770
294 N9J 0.8770
295 A29 0.8769
296 ZEC 0.8768
297 SQV 0.8768
298 717 0.8764
299 JRB 0.8761
300 AOT 0.8760
301 PRA 0.8759
302 GZQ 0.8759
303 NVU 0.8756
304 4BY 0.8756
305 3VS 0.8755
306 K82 0.8754
307 8XL 0.8753
308 CPZ 0.8753
309 BGP 0.8753
310 MQB 0.8752
311 5WZ 0.8752
312 15E 0.8752
313 A2G 0.8750
314 ESX 0.8749
315 FUD 0.8745
316 X0U 0.8744
317 YF3 0.8744
318 PFF 0.8743
319 IQ5 0.8743
320 EUE 0.8743
321 6J9 0.8742
322 92P 0.8741
323 TOH 0.8739
324 K7M 0.8737
325 HA5 0.8736
326 7O4 0.8735
327 PBA 0.8734
328 DXP 0.8732
329 HL4 0.8732
330 GNW 0.8729
331 AKG 0.8728
332 NIY 0.8722
333 1M2 0.8722
334 TAG 0.8721
335 5WN 0.8719
336 5OO 0.8719
337 3ZB 0.8717
338 12T 0.8714
339 4WL 0.8714
340 5RP 0.8711
341 F52 0.8710
342 E1T 0.8710
343 3NY 0.8710
344 MPV 0.8709
345 P80 0.8709
346 DPN 0.8708
347 H4B 0.8708
348 FTV 0.8707
349 SKF 0.8706
350 ODK 0.8704
351 M4S 0.8704
352 AX3 0.8703
353 S7A 0.8703
354 G14 0.8701
355 S0E 0.8700
356 DZA 0.8700
357 MPP 0.8700
358 6VD 0.8698
359 TLM 0.8697
360 KTW 0.8697
361 GLO 0.8696
362 B85 0.8696
363 RP5 0.8695
364 27K 0.8695
365 TXW 0.8692
366 2LT 0.8692
367 9FH 0.8691
368 CH8 0.8691
369 78U 0.8691
370 MTL 0.8691
371 N1E 0.8690
372 FPL 0.8690
373 HQ9 0.8689
374 2EC 0.8687
375 1PS 0.8687
376 JCZ 0.8686
377 7AP 0.8685
378 LSQ 0.8685
379 F02 0.8683
380 R20 0.8683
381 2O6 0.8680
382 F9Y 0.8680
383 11X 0.8679
384 3A9 0.8678
385 AJG 0.8678
386 LT1 0.8678
387 CSN 0.8677
388 DGN 0.8677
389 ZZZ 0.8675
390 D1G 0.8675
391 ABI 0.8674
392 GOJ 0.8672
393 5XC 0.8670
394 LYS 0.8669
395 CXP 0.8668
396 G1P 0.8667
397 JF1 0.8666
398 PAC 0.8665
399 QME 0.8663
400 6TZ 0.8663
401 HA7 0.8663
402 4RU 0.8660
403 I1E 0.8660
404 QMR 0.8659
405 8NB 0.8658
406 SJK 0.8657
407 GDL 0.8655
408 AC2 0.8654
409 P9E 0.8654
410 AJ1 0.8654
411 HNM 0.8653
412 KOJ 0.8653
413 2QC 0.8653
414 2HU 0.8653
415 H2B 0.8652
416 HBI 0.8652
417 RP3 0.8651
418 CUW 0.8650
419 BIO 0.8649
420 PMP 0.8648
421 FMQ 0.8648
422 97T 0.8648
423 MUK 0.8646
424 DHI 0.8646
425 OCZ 0.8645
426 8D6 0.8643
427 7QD 0.8642
428 RPN 0.8640
429 F06 0.8638
430 57O 0.8638
431 Q06 0.8638
432 5LA 0.8638
433 STT 0.8638
434 FCD 0.8636
435 2LP 0.8634
436 6FB 0.8634
437 NLA 0.8634
438 XQI 0.8633
439 52C 0.8630
440 94W 0.8630
441 PHU 0.8630
442 JTH 0.8629
443 PIM 0.8629
444 PHI 0.8629
445 8OZ 0.8628
446 NWD 0.8628
447 EPR 0.8627
448 M4E 0.8625
449 SDF 0.8625
450 XRS 0.8622
451 11C 0.8621
452 ARG 0.8620
453 JZA 0.8620
454 GF1 0.8620
455 EXD 0.8620
456 T9G 0.8619
457 GJP 0.8616
458 N3W 0.8616
459 NIZ 0.8616
460 VD9 0.8616
461 K80 0.8616
462 SG3 0.8614
463 RD4 0.8614
464 MPK 0.8613
465 OQC 0.8612
466 NCT 0.8607
467 N2M 0.8606
468 HQJ 0.8605
469 0OL 0.8601
470 PH2 0.8600
471 FEH 0.8600
472 GLU 0.8599
473 4ZA 0.8597
474 TL6 0.8594
475 0J5 0.8590
476 EE8 0.8585
477 K7H 0.8583
478 5OB 0.8583
479 R9J 0.8582
480 MES 0.8581
481 URO 0.8581
482 E4P 0.8580
483 069 0.8579
484 SNU 0.8579
485 S2P 0.8575
486 GLP 0.8572
487 3QO 0.8572
488 TLG 0.8571
489 HHT 0.8570
490 PXP 0.8569
491 BZE 0.8564
492 3R4 0.8562
493 WV7 0.8561
494 M3Q 0.8551
495 BSX 0.8550
496 J0Z 0.8545
497 CIT 0.8539
498 BDI 0.8536
499 TGX 0.8534
500 JVN 0.8530
501 152 0.8526
502 0FK 0.8524
503 ESI 0.8522
504 PEL 0.8521
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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