Receptor
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
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...
SPA B:559;
 Valid;
 none;
 Ki = 0.049 mM
142.176 C6 H6 O2 S 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: SPA; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 SPA 1 1
2 4TB 0.5 0.772727
3 TIH 0.463415 0.607143
4 R7T 0.422222 0.8
5 LNX 0.422222 0.692308
6 C21 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: SPA; Similar ligands found: 483
No: Ligand Similarity coefficient
1 PAC 0.9788
2 IZC 0.9779
3 SIN 0.9714
4 I4B 0.9676
5 QY9 0.9644
6 RSO 0.9628
7 HSM 0.9558
8 JZ5 0.9552
9 BEZ 0.9545
10 IOM 0.9538
11 HY1 0.9535
12 FUM 0.9530
13 GLU 0.9516
14 ITN 0.9514
15 PMB 0.9511
16 PEL 0.9501
17 ASP 0.9492
18 PZI 0.9490
19 OAA 0.9486
20 9ON 0.9485
21 SMN 0.9479
22 LMR 0.9479
23 FAN 0.9479
24 XM0 0.9476
25 6PC 0.9474
26 TEO 0.9472
27 BEN 0.9472
28 URS 0.9467
29 FB2 0.9467
30 GRO 0.9462
31 271 0.9459
32 NCA 0.9454
33 NTN 0.9450
34 BAM 0.9447
35 PHU 0.9442
36 HSO 0.9442
37 9RW 0.9439
38 K7M 0.9439
39 7WG 0.9422
40 MUC 0.9420
41 MNN 0.9420
42 PRO 0.9419
43 GGL 0.9416
44 NIO 0.9413
45 DGL 0.9411
46 2IT 0.9411
47 PBC 0.9408
48 MLT 0.9405
49 GLY GLY 0.9402
50 PCA 0.9396
51 PMF 0.9394
52 TPA 0.9390
53 MAE 0.9389
54 HIS 0.9384
55 HDA 0.9383
56 COI 0.9378
57 NIZ 0.9376
58 1DU 0.9372
59 VGL 0.9372
60 K34 0.9369
61 CXF 0.9368
62 ISZ 0.9361
63 OK7 0.9359
64 RMN 0.9358
65 268 0.9356
66 ZBT 0.9354
67 TZL 0.9354
68 PEA 0.9352
69 FK8 0.9351
70 2PC 0.9343
71 173 0.9339
72 FOA 0.9335
73 CFI 0.9332
74 SYC 0.9328
75 NYL 0.9320
76 NBZ 0.9320
77 UNU 0.9319
78 T2C 0.9318
79 OHP 0.9311
80 TAR 0.9311
81 S2G 0.9307
82 HCI 0.9307
83 HX2 0.9305
84 YCP 0.9302
85 H95 0.9302
86 CRN 0.9301
87 SMV 0.9301
88 HYP 0.9301
89 MRZ 0.9300
90 NPO 0.9298
91 3OC 0.9296
92 AKG 0.9296
93 SRT 0.9295
94 PHB 0.9295
95 PGA 0.9294
96 PZA 0.9294
97 KTA 0.9293
98 R9M 0.9292
99 GJZ 0.9290
100 TP5 0.9289
101 ZGL 0.9283
102 TFB 0.9279
103 M6W 0.9278
104 LEU 0.9276
105 TLA 0.9275
106 1Y6 0.9274
107 URP 0.9272
108 TZE 0.9267
109 JBN 0.9264
110 B40 0.9260
111 HCS 0.9259
112 B85 0.9257
113 GAB 0.9256
114 49F 0.9253
115 3AB 0.9250
116 3QM 0.9246
117 M4T 0.9244
118 98J 0.9243
119 4MV 0.9243
120 273 0.9239
121 2HG 0.9238
122 QSC 0.9236
123 J0Z 0.9232
124 4MA 0.9230
125 HPS 0.9229
126 SPV 0.9229
127 BNF 0.9228
128 R9S 0.9226
129 OGA 0.9223
130 PRA 0.9220
131 PAB 0.9220
132 I1E 0.9219
133 IHG 0.9211
134 PEP 0.9211
135 CEE 0.9209
136 1DQ 0.9208
137 BHO 0.9207
138 TSU 0.9205
139 TIU 0.9202
140 JYD 0.9201
141 3HB 0.9201
142 M3H 0.9200
143 HBX 0.9200
144 BNS 0.9199
145 SYN 0.9198
146 N4B 0.9198
147 13P 0.9191
148 XBT 0.9186
149 HZP 0.9183
150 GLL 0.9180
151 PBZ 0.9176
152 SS2 0.9174
153 Z82 0.9173
154 51F 0.9163
155 3SL 0.9162
156 M58 0.9162
157 1DV 0.9161
158 GUA 0.9160
159 CMS 0.9159
160 FCR 0.9158
161 54D 0.9158
162 ABN 0.9155
163 UY7 0.9151
164 HBA 0.9150
165 SW7 0.9150
166 OSE 0.9147
167 PG3 0.9141
168 4FA 0.9140
169 YRL 0.9140
170 7A8 0.9134
171 P72 0.9133
172 FP1 0.9130
173 0VT 0.9128
174 2PG 0.9126
175 UGC 0.9123
176 PGH 0.9122
177 IQ0 0.9120
178 OKG 0.9119
179 8OZ 0.9116
180 FPI 0.9115
181 258 0.9115
182 7N0 0.9112
183 SAN 0.9109
184 Q9Z 0.9106
185 1SA 0.9105
186 MLI 0.9103
187 NMJ 0.9102
188 KMH 0.9101
189 AC6 0.9101
190 3HG 0.9100
191 ILE 0.9098
192 S8V 0.9097
193 GLN 0.9097
194 IPU 0.9096
195 DS0 0.9092
196 DGN 0.9092
197 AEG 0.9091
198 SNE 0.9090
199 XCZ 0.9090
200 DAS 0.9089
201 FEH 0.9089
202 PRS 0.9089
203 TYL 0.9088
204 G3H 0.9088
205 PYC 0.9087
206 HTX 0.9086
207 MXN 0.9085
208 NMG 0.9084
209 AC5 0.9084
210 HBD 0.9077
211 RBJ 0.9077
212 AEF 0.9077
213 OEG 0.9077
214 1LN 0.9076
215 PYJ 0.9074
216 AAS 0.9074
217 QMP 0.9073
218 SS1 0.9072
219 BHH 0.9066
220 SEP 0.9065
221 SHF 0.9065
222 F9P 0.9064
223 4CS 0.9061
224 4NC 0.9059
225 2CO 0.9055
226 X1S 0.9055
227 0V5 0.9055
228 PRY 0.9052
229 AMC 0.9052
230 R67 0.9050
231 HYA 0.9048
232 4HP 0.9047
233 92K 0.9045
234 LT1 0.9045
235 40E 0.9045
236 FBV 0.9043
237 3PP 0.9042
238 OVV 0.9042
239 HHI 0.9039
240 DHI 0.9039
241 SAL 0.9037
242 2FT 0.9037
243 BSX 0.9037
244 UYA 0.9036
245 PO6 0.9031
246 PAH 0.9028
247 282 0.9027
248 FBW 0.9027
249 3U4 0.9025
250 FOC 0.9025
251 PBA 0.9023
252 JZ4 0.9020
253 IT2 0.9019
254 AL0 0.9019
255 RNT 0.9019
256 9X7 0.9018
257 3NT 0.9018
258 069 0.9017
259 G3P 0.9016
260 3PG 0.9016
261 JKE 0.9016
262 2LP 0.9015
263 MLA 0.9015
264 DYA 0.9014
265 ASN 0.9013
266 1SH 0.9012
267 BE7 0.9009
268 EHM 0.9008
269 HVQ 0.9007
270 3YP 0.9006
271 PPY 0.9006
272 2CK 0.9006
273 3SK 0.9004
274 URO 0.9003
275 AC0 0.9002
276 RNS 0.9001
277 51R 0.8999
278 HC4 0.8998
279 8K2 0.8998
280 PSE 0.8997
281 PPR 0.8996
282 717 0.8995
283 PIM 0.8991
284 4JT 0.8991
285 6NA 0.8987
286 1MR 0.8985
287 APY 0.8984
288 1GP 0.8983
289 LLQ 0.8980
290 23W 0.8979
291 3BZ 0.8975
292 PIY 0.8971
293 NCT 0.8971
294 4P5 0.8968
295 DPN 0.8965
296 CP 0.8964
297 FBS 0.8964
298 B24 0.8963
299 RUY 0.8960
300 DYT 0.8960
301 BZX 0.8960
302 14J 0.8957
303 SYM 0.8957
304 IXW 0.8954
305 264 0.8953
306 THE 0.8951
307 MEQ 0.8951
308 2RH 0.8949
309 2AL 0.8949
310 NBE 0.8946
311 NM3 0.8946
312 K6H 0.8944
313 ABU 0.8937
314 2EZ 0.8936
315 SSN 0.8936
316 261 0.8935
317 3HP 0.8933
318 FA1 0.8932
319 PY7 0.8931
320 PEQ 0.8930
321 7VD 0.8929
322 BVC 0.8926
323 FBJ 0.8923
324 DHS 0.8923
325 GZ3 0.8917
326 9CL 0.8917
327 FBM 0.8917
328 2AS 0.8916
329 23J 0.8914
330 R2B 0.8910
331 HHH 0.8910
332 M45 0.8909
333 AMS 0.8908
334 3BU 0.8908
335 R1X 0.8908
336 DPR 0.8906
337 XUL 0.8906
338 APG 0.8906
339 ICB 0.8905
340 XLS 0.8901
341 IMR 0.8901
342 HHA 0.8898
343 Q02 0.8897
344 J9T 0.8897
345 HFA 0.8896
346 1AB 0.8891
347 GP9 0.8888
348 4J8 0.8887
349 JAB 0.8885
350 4LR 0.8882
351 C2B 0.8881
352 HF2 0.8877
353 3V4 0.8876
354 AT3 0.8874
355 7WV 0.8872
356 XRG 0.8870
357 CCE 0.8870
358 HIO 0.8867
359 5AC 0.8867
360 MZ0 0.8863
361 449 0.8862
362 5FX 0.8861
363 JF6 0.8860
364 DAL DAL 0.8856
365 PHE 0.8854
366 ACH 0.8853
367 XYL 0.8852
368 CXP 0.8852
369 OMD 0.8850
370 8GC 0.8850
371 OPE 0.8849
372 DHY 0.8848
373 AG2 0.8845
374 FSG 0.8843
375 PYF 0.8841
376 S0H 0.8841
377 SC2 0.8839
378 OHG 0.8839
379 GWM 0.8835
380 GVG 0.8835
381 Q03 0.8830
382 TYE 0.8830
383 FBA 0.8825
384 RBL 0.8824
385 MLM 0.8823
386 FQI 0.8821
387 OTR 0.8820
388 T9G 0.8818
389 MES 0.8817
390 LEA 0.8816
391 AX7 0.8809
392 DQY 0.8803
393 HQ9 0.8800
394 ASC 0.8799
395 7BC 0.8797
396 263 0.8796
397 KIV 0.8795
398 S2P 0.8794
399 2CL 0.8788
400 45L 0.8788
401 XX2 0.8782
402 4PN 0.8781
403 GLY ALA 0.8781
404 JFJ 0.8778
405 PAE 0.8778
406 3C4 0.8773
407 NFA 0.8767
408 FB1 0.8763
409 4JL 0.8757
410 3S5 0.8752
411 BVG 0.8751
412 LNO 0.8747
413 PRI 0.8746
414 PCT 0.8744
415 42J 0.8739
416 C2A 0.8735
417 SYG 0.8733
418 HY3 0.8731
419 DE5 0.8731
420 C5J 0.8727
421 SHI 0.8726
422 5HN 0.8724
423 G2H 0.8723
424 CYX 0.8712
425 DTL 0.8708
426 270 0.8699
427 RAT 0.8698
428 AOT 0.8697
429 NLE 0.8695
430 ABV 0.8695
431 AS3 0.8689
432 52C 0.8689
433 OEM 0.8687
434 N2Z 0.8685
435 EDG 0.8683
436 BUB 0.8681
437 9X6 0.8675
438 WCE 0.8675
439 265 0.8673
440 3HL 0.8670
441 53C 0.8668
442 SJ5 0.8667
443 MED 0.8664
444 LDP 0.8661
445 ORN 0.8661
446 ISD 0.8658
447 IP0 0.8657
448 BRT 0.8653
449 ICF 0.8647
450 2MI 0.8642
451 TH7 0.8641
452 P58 0.8641
453 AAE 0.8640
454 PH3 0.8639
455 286 0.8628
456 HSE 0.8627
457 P92 0.8627
458 FUD 0.8624
459 MRY 0.8623
460 SD4 0.8620
461 SAT 0.8619
462 M6H 0.8619
463 14O 0.8618
464 RIB 0.8616
465 J9N 0.8616
466 PKU 0.8612
467 PC 0.8609
468 5H1 0.8608
469 JZ1 0.8606
470 LYL 0.8596
471 NK2 0.8595
472 VNJ 0.8593
473 826 0.8581
474 LDU 0.8579
475 41K 0.8579
476 GOJ 0.8572
477 4NG 0.8561
478 56D 0.8561
479 SGL 0.8544
480 152 0.8539
481 AHB 0.8533
482 QUS 0.8533
483 GG6 0.8524
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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