Receptor
PDB id Resolution Class Description Source Keywords
1K7D 2.15 Å EC: 3.5.1.11 PENICILLIN ACYLASE WITH PHENYL PROPRIONIC ACID ESCHERICHIA COLI NTN-HYDROLASE FOLD HELICES BETA-STRANDS PHENYL PROPRIONICHYDROLASE
Ref.: STRUCTURAL AND KINETIC STUDIES ON LIGAND BINDING IN WILD-TYPE AND ACTIVE-SITE MUTANTS OF PENICILLIN ACY PROTEIN ENG.DES.SEL. V. 17 473 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:702;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GRO B:601;
Valid;
none;
Ki = 0.47 mM
150.174 C9 H10 O2 C[C@H...
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: GRO; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 9RW 1 1
2 GRO 1 1
3 56D 0.617647 0.733333
4 BFL 0.594595 0.785714
5 SMN 0.5 0.625
6 RMN 0.5 0.625
7 IBP 0.461538 0.733333
8 SS1 0.451613 0.666667
9 SS2 0.451613 0.666667
10 9KL 0.446809 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: GRO; Similar ligands found: 642
No: Ligand Similarity coefficient
1 8OZ 0.9909
2 PAC 0.9727
3 FEH 0.9693
4 173 0.9633
5 ISZ 0.9584
6 R2P 0.9583
7 J0Z 0.9577
8 GVG 0.9574
9 CFI 0.9570
10 BHO 0.9570
11 MXN 0.9561
12 NIZ 0.9549
13 I4B 0.9545
14 FK8 0.9536
15 JF6 0.9534
16 HHH 0.9523
17 QY9 0.9522
18 APG 0.9514
19 PBA 0.9514
20 PO6 0.9508
21 NCT 0.9503
22 SAF 0.9493
23 HIS 0.9492
24 NYL 0.9489
25 I1E 0.9481
26 HY1 0.9475
27 R9M 0.9468
28 SPA 0.9462
29 AKG 0.9454
30 Q9Z 0.9452
31 54D 0.9449
32 PMB 0.9448
33 TZL 0.9444
34 ZBT 0.9444
35 IZC 0.9435
36 PMF 0.9434
37 23J 0.9434
38 6M4 0.9433
39 4VY 0.9428
40 CXP 0.9424
41 HCI 0.9420
42 M3H 0.9400
43 M4T 0.9398
44 HDH 0.9396
45 0JD 0.9395
46 ALA ALA 0.9393
47 268 0.9388
48 FBM 0.9384
49 OTR 0.9384
50 9ON 0.9379
51 S2G 0.9376
52 3LR 0.9376
53 ICB 0.9373
54 GLU 0.9365
55 S2P 0.9363
56 GLN 0.9363
57 MNN 0.9358
58 PHU 0.9355
59 FB2 0.9347
60 TPA 0.9343
61 KDF 0.9340
62 PEA 0.9340
63 OHP 0.9338
64 0OC 0.9338
65 PEL 0.9337
66 2PG 0.9337
67 DAL DAL 0.9333
68 KTA 0.9333
69 FAN 0.9327
70 271 0.9326
71 4HP 0.9324
72 SHI 0.9324
73 PPY 0.9323
74 1DJ 0.9322
75 MUC 0.9322
76 2IT 0.9319
77 GGL 0.9319
78 R9S 0.9316
79 BEZ 0.9316
80 258 0.9315
81 RUY 0.9314
82 92K 0.9312
83 2HG 0.9309
84 9RH 0.9308
85 N4B 0.9306
86 1WC 0.9305
87 NCA 0.9298
88 BAM 0.9298
89 PBC 0.9298
90 F9P 0.9298
91 BEN 0.9297
92 A09 0.9297
93 6FZ 0.9294
94 SYM 0.9291
95 6PC 0.9291
96 PZI 0.9290
97 XBT 0.9288
98 BNF 0.9285
99 SYC 0.9285
100 Q03 0.9284
101 NIO 0.9281
102 PBN 0.9281
103 069 0.9279
104 PRA 0.9277
105 OAA 0.9275
106 HA5 0.9272
107 CEE 0.9272
108 3QM 0.9271
109 PZA 0.9271
110 SRT 0.9270
111 AEG 0.9265
112 PIM 0.9263
113 52C 0.9260
114 ONL 0.9257
115 61M 0.9256
116 SHA 0.9255
117 3SL 0.9247
118 HC4 0.9246
119 DGN 0.9245
120 HL4 0.9243
121 4JT 0.9243
122 AEF 0.9241
123 49F 0.9240
124 B85 0.9237
125 3YP 0.9235
126 RSO 0.9235
127 YRL 0.9233
128 HF2 0.9231
129 NFA 0.9231
130 FA1 0.9229
131 TSU 0.9227
132 DGL 0.9226
133 BNS 0.9226
134 4FA 0.9224
135 RM1 0.9224
136 IOM 0.9224
137 LNR 0.9220
138 RB5 0.9219
139 CXF 0.9218
140 TAR 0.9216
141 A29 0.9214
142 0LH 0.9204
143 LEU 0.9204
144 HPS 0.9203
145 FBV 0.9203
146 NPO 0.9202
147 41K 0.9200
148 3C4 0.9200
149 VGL 0.9198
150 MES 0.9197
151 PHB 0.9196
152 B40 0.9194
153 RBJ 0.9193
154 QSC 0.9191
155 FF3 0.9190
156 XIY 0.9188
157 PHE 0.9186
158 4PN 0.9186
159 JYD 0.9183
160 SAN 0.9181
161 GJZ 0.9177
162 AL0 0.9177
163 MLT 0.9176
164 Q02 0.9174
165 N2Z 0.9173
166 GCO 0.9173
167 BNL 0.9173
168 EDR 0.9172
169 GOJ 0.9171
170 S8V 0.9170
171 TEO 0.9169
172 FBJ 0.9169
173 LT1 0.9169
174 K34 0.9167
175 BCU 0.9164
176 MR1 0.9160
177 DYT 0.9158
178 FCR 0.9154
179 DHI 0.9149
180 HFA 0.9147
181 RNT 0.9146
182 PPR 0.9145
183 RAT 0.9145
184 PEP 0.9143
185 MSR 0.9142
186 HSO 0.9140
187 I38 0.9139
188 9SE 0.9139
189 K7M 0.9139
190 DHY 0.9135
191 ASN 0.9135
192 RNS 0.9134
193 QMP 0.9134
194 GAB 0.9133
195 SC2 0.9132
196 FOC 0.9131
197 1SA 0.9131
198 DEE 0.9128
199 B09 0.9126
200 JZ4 0.9125
201 FB1 0.9124
202 GZQ 0.9124
203 PBZ 0.9122
204 15N 0.9121
205 3BU 0.9121
206 TLA 0.9119
207 LMR 0.9118
208 TYL 0.9117
209 PRY 0.9116
210 M5E 0.9115
211 NTN 0.9113
212 B3U 0.9113
213 7MU 0.9109
214 JRB 0.9109
215 OMD 0.9109
216 ASP 0.9108
217 51R 0.9108
218 XCZ 0.9108
219 AFS 0.9107
220 YPN 0.9101
221 JZ7 0.9100
222 M74 0.9099
223 46P 0.9099
224 SPV 0.9096
225 M58 0.9096
226 GTQ 0.9092
227 P58 0.9091
228 LY0 0.9091
229 3HP 0.9089
230 AHC 0.9089
231 1LN 0.9089
232 URQ 0.9086
233 2FT 0.9085
234 SAL 0.9085
235 LFC 0.9084
236 PSJ 0.9084
237 LPK 0.9084
238 RBL 0.9083
239 YCP 0.9082
240 KDG 0.9082
241 264 0.9082
242 K6H 0.9082
243 OGA 0.9081
244 2D8 0.9080
245 XYL 0.9078
246 DHS 0.9077
247 OSE 0.9075
248 LDP 0.9075
249 1DV 0.9075
250 263 0.9074
251 HL5 0.9074
252 HPP 0.9072
253 ALE 0.9072
254 XDE 0.9072
255 SYG 0.9070
256 DHR 0.9070
257 3HG 0.9069
258 7N0 0.9068
259 BE2 0.9063
260 A9P 0.9062
261 PPT 0.9061
262 AC6 0.9059
263 PCA 0.9059
264 HBD 0.9058
265 HNL 0.9057
266 PKU 0.9057
267 ORN 0.9057
268 AHN 0.9056
269 PIY 0.9055
270 3HB 0.9054
271 XUL 0.9051
272 DOB 0.9049
273 URS 0.9049
274 P72 0.9048
275 L99 0.9047
276 T9G 0.9046
277 XM0 0.9046
278 CCB 0.9045
279 97T 0.9045
280 5QY 0.9045
281 IFP 0.9043
282 OK7 0.9043
283 UGC 0.9043
284 HGA 0.9042
285 GUA 0.9042
286 1XA 0.9042
287 5RG 0.9042
288 8EW 0.9040
289 3U4 0.9040
290 2BG 0.9040
291 4P5 0.9038
292 1DQ 0.9038
293 K5W 0.9038
294 53C 0.9037
295 HNK 0.9036
296 TIH 0.9034
297 FA0 0.9034
298 7Q1 0.9031
299 DHB 0.9031
300 2AL 0.9030
301 2RH 0.9028
302 7QS 0.9028
303 QDK 0.9028
304 TYE 0.9027
305 2FY 0.9027
306 791 0.9027
307 M6H 0.9027
308 DPN 0.9026
309 HHI 0.9026
310 ROR 0.9025
311 SEP 0.9024
312 3AB 0.9022
313 JZ5 0.9022
314 DAS 0.9021
315 SD4 0.9021
316 4NC 0.9021
317 40E 0.9020
318 NDH 0.9019
319 M72 0.9011
320 A3M 0.9007
321 HPV 0.9007
322 ES6 0.9005
323 ITN 0.9003
324 HSM 0.9003
325 SMV 0.9002
326 BSX 0.9001
327 BHA 0.9000
328 2LP 0.9000
329 MTL 0.8996
330 CMS 0.8996
331 DBH 0.8994
332 5CU 0.8993
333 HQJ 0.8993
334 X0V 0.8993
335 4M0 0.8991
336 TZE 0.8989
337 IT2 0.8989
338 M6W 0.8988
339 XLS 0.8988
340 GWM 0.8985
341 HIO 0.8985
342 BPW 0.8984
343 717 0.8981
344 FP1 0.8981
345 RHU 0.8980
346 2TQ 0.8979
347 1DU 0.8977
348 3SK 0.8971
349 ASC 0.8969
350 CS2 0.8968
351 1BN 0.8965
352 HBA 0.8964
353 JKE 0.8964
354 EKZ 0.8964
355 2AS 0.8964
356 AC0 0.8961
357 2PC 0.8961
358 FBW 0.8960
359 CLT 0.8957
360 8GL 0.8956
361 AOT 0.8956
362 261 0.8955
363 AAS 0.8954
364 42J 0.8951
365 PGA 0.8951
366 3HA 0.8951
367 9J3 0.8950
368 3FH 0.8950
369 SNE 0.8949
370 5FX 0.8948
371 KTJ 0.8948
372 S24 0.8945
373 2UB 0.8942
374 GBN 0.8941
375 OKG 0.8940
376 SOL 0.8940
377 4SX 0.8940
378 GZ3 0.8939
379 C5A 0.8939
380 LNO 0.8939
381 3PG 0.8938
382 3OC 0.8936
383 HQ9 0.8936
384 1GP 0.8933
385 BDP 0.8932
386 0V5 0.8929
387 EHM 0.8926
388 51F 0.8926
389 JFJ 0.8924
390 L5V 0.8923
391 QUS 0.8922
392 CPZ 0.8922
393 URP 0.8921
394 TT4 0.8920
395 HNH 0.8920
396 5M0 0.8920
397 GLY GLY 0.8919
398 QIC 0.8915
399 9TZ 0.8912
400 DE3 0.8910
401 LCN 0.8909
402 7WG 0.8908
403 TAG 0.8905
404 HYA 0.8904
405 TYR 0.8904
406 1L5 0.8901
407 3M0 0.8899
408 4CS 0.8898
409 DIR 0.8897
410 7A8 0.8896
411 J9Q 0.8894
412 IP0 0.8893
413 ODO 0.8892
414 SIN 0.8891
415 RUJ 0.8891
416 GLO 0.8889
417 PRO 0.8889
418 VNJ 0.8888
419 XX2 0.8888
420 5WZ 0.8885
421 3AL 0.8883
422 2CL 0.8880
423 DS0 0.8879
424 SDF 0.8879
425 FA3 0.8879
426 8U3 0.8878
427 GAG 0.8876
428 4J8 0.8875
429 GLY ALA 0.8874
430 KOJ 0.8871
431 CRN 0.8870
432 IPB 0.8870
433 4VP 0.8869
434 ICF 0.8865
435 FUD 0.8864
436 LLQ 0.8862
437 4SV 0.8859
438 A13 0.8859
439 MS9 0.8855
440 COI 0.8854
441 AS3 0.8853
442 SVD 0.8852
443 FBS 0.8852
444 0A9 0.8851
445 2C2 0.8849
446 JBN 0.8849
447 AMS 0.8848
448 L13 0.8846
449 NXA 0.8845
450 1WD 0.8845
451 GLL 0.8842
452 SDD 0.8841
453 TTL 0.8840
454 60P 0.8840
455 6TZ 0.8840
456 4AA 0.8839
457 0QW 0.8837
458 9R5 0.8837
459 CTS 0.8837
460 PEQ 0.8835
461 TSS 0.8833
462 THE 0.8832
463 ACH 0.8832
464 E35 0.8830
465 4FH 0.8829
466 DQA 0.8827
467 PRZ 0.8827
468 SJ5 0.8825
469 PYJ 0.8824
470 ORO 0.8822
471 G3P 0.8822
472 LYL 0.8822
473 BHH 0.8822
474 5AC 0.8820
475 QBS 0.8817
476 N3W 0.8817
477 EV0 0.8815
478 KJM 0.8813
479 2F6 0.8813
480 XQI 0.8812
481 F4E 0.8812
482 HX4 0.8811
483 3MF 0.8809
484 9CL 0.8807
485 3F0 0.8806
486 FQI 0.8803
487 GZL 0.8803
488 EN1 0.8801
489 KMT 0.8801
490 RLG 0.8800
491 13P 0.8800
492 256 0.8799
493 G8M 0.8797
494 TZM 0.8797
495 MRZ 0.8796
496 ILE 0.8796
497 FHC 0.8795
498 SYN 0.8795
499 XDK 0.8795
500 ABV 0.8794
501 LER 0.8792
502 9KH 0.8791
503 I3E 0.8791
504 ZXD 0.8789
505 AMQ 0.8784
506 7WV 0.8782
507 ABN 0.8782
508 MEQ 0.8780
509 SKM 0.8780
510 5XB 0.8778
511 MLE 0.8778
512 OIA 0.8778
513 5MK 0.8774
514 HYP 0.8772
515 ENO 0.8772
516 CFA 0.8770
517 G3H 0.8767
518 SOR 0.8766
519 4LV 0.8766
520 152 0.8764
521 F69 0.8764
522 FSG 0.8763
523 XYH 0.8763
524 5HY 0.8761
525 7VP 0.8760
526 DYA 0.8760
527 PH3 0.8759
528 R20 0.8759
529 FBA 0.8758
530 HDA 0.8756
531 HA7 0.8754
532 8K2 0.8754
533 B24 0.8752
534 XSP 0.8749
535 DHK 0.8747
536 1A7 0.8747
537 GLY CYS 0.8747
538 MET 0.8746
539 ISA 0.8744
540 ZZ2 0.8742
541 M45 0.8741
542 PRS 0.8741
543 PAH 0.8741
544 3MV 0.8740
545 SV4 0.8737
546 DTY 0.8732
547 NM3 0.8728
548 B2J 0.8727
549 MED 0.8727
550 4RW 0.8726
551 PGH 0.8725
552 BPY 0.8724
553 GLY PRO 0.8723
554 APY 0.8722
555 IF7 0.8721
556 SQV 0.8719
557 DOR 0.8713
558 GYE 0.8705
559 149 0.8704
560 GBD 0.8701
561 XXG 0.8701
562 AC5 0.8697
563 293 0.8697
564 IFL 0.8695
565 LYS 0.8691
566 X1S 0.8691
567 R67 0.8690
568 VAH 0.8690
569 ISD 0.8689
570 MZT 0.8684
571 269 0.8684
572 DFB 0.8680
573 TSR 0.8680
574 3PP 0.8679
575 DGJ 0.8679
576 3V4 0.8678
577 1P3 0.8676
578 4XV 0.8675
579 G2H 0.8675
580 D1X 0.8673
581 NBE 0.8671
582 1Z6 0.8671
583 MPV 0.8670
584 PAF 0.8668
585 PSE 0.8667
586 DHC 0.8667
587 1FD 0.8666
588 E0O 0.8665
589 449 0.8664
590 SKG 0.8663
591 FBU 0.8663
592 4NG 0.8662
593 C1M 0.8656
594 GP9 0.8655
595 4JL 0.8653
596 IHG 0.8653
597 3S5 0.8652
598 9X6 0.8652
599 36Y 0.8649
600 DTL 0.8649
601 GRE 0.8641
602 FRU 0.8639
603 0F9 0.8638
604 6F0 0.8637
605 FTV 0.8636
606 AFR 0.8628
607 BDF 0.8628
608 C2B 0.8628
609 7UC 0.8625
610 SBK 0.8625
611 EOL 0.8625
612 ICT 0.8624
613 CIT 0.8624
614 UY7 0.8623
615 AT3 0.8623
616 SOE 0.8621
617 WOT 0.8620
618 MRY 0.8618
619 FLC 0.8613
620 6M1 0.8611
621 AMC 0.8608
622 4XS 0.8606
623 23W 0.8606
624 HX2 0.8603
625 AMH 0.8599
626 Z5P 0.8591
627 4XR 0.8589
628 RUU 0.8588
629 NHG 0.8584
630 MJ2 0.8583
631 OEM 0.8582
632 3C7 0.8577
633 M4S 0.8575
634 CXH 0.8570
635 MSE 0.8568
636 49O 0.8563
637 4LW 0.8552
638 G4D 0.8543
639 C2A 0.8534
640 CDV 0.8532
641 4ME 0.8529
642 ONR 0.8529
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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