Receptor
PDB id Resolution Class Description Source Keywords
4CJN 1.95 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PBP2A FROM MRSA IN COMPLEX WITH QUINAZO LIGAND STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MUORGANISM_TAXID: 158878 HYDROLASE IMMUNE SYSTEM ALLOSTERIC SITE
Ref.: DISCOVERY OF ANTIBIOTIC (E)-3-(3-CARBOXYPHENYL)-2-(4-CYANOSTYRYL)QUINAZOLIN -ONE. J.AM.CHEM.SOC. V. 137 1738 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1671;
A:1672;
A:1671;
B:1672;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
CD B:1670;
B:1669;
A:1670;
A:1669;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
MUR B:1674;
A:1673;
Valid;
Valid;
none;
none;
submit data
251.234 C9 H17 N O7 C[C@H...
QNZ B:1673;
Valid;
none;
Kd = 17.5 uM
393.394 C24 H15 N3 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CJN 1.95 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PBP2A FROM MRSA IN COMPLEX WITH QUINAZO LIGAND STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MUORGANISM_TAXID: 158878 HYDROLASE IMMUNE SYSTEM ALLOSTERIC SITE
Ref.: DISCOVERY OF ANTIBIOTIC (E)-3-(3-CARBOXYPHENYL)-2-(4-CYANOSTYRYL)QUINAZOLIN -ONE. J.AM.CHEM.SOC. V. 137 1738 2015
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5M19 - MUR C9 H17 N O7 C[C@H](C(=....
2 6Q9N - MUR C9 H17 N O7 C[C@H](C(=....
3 3ZFZ - MUR C9 H17 N O7 C[C@H](C(=....
4 5M18 - MUR C9 H17 N O7 C[C@H](C(=....
5 4CJN Kd = 17.5 uM QNZ C24 H15 N3 O3 c1ccc2c(c1....
6 5M1A - MUR C9 H17 N O7 C[C@H](C(=....
7 4CPK - MUR C9 H17 N O7 C[C@H](C(=....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5M19 - MUR C9 H17 N O7 C[C@H](C(=....
2 6Q9N - MUR C9 H17 N O7 C[C@H](C(=....
3 3ZFZ - MUR C9 H17 N O7 C[C@H](C(=....
4 5M18 - MUR C9 H17 N O7 C[C@H](C(=....
5 4CJN Kd = 17.5 uM QNZ C24 H15 N3 O3 c1ccc2c(c1....
6 5M1A - MUR C9 H17 N O7 C[C@H](C(=....
7 4CPK - MUR C9 H17 N O7 C[C@H](C(=....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5M19 - MUR C9 H17 N O7 C[C@H](C(=....
2 6Q9N - MUR C9 H17 N O7 C[C@H](C(=....
3 3ZFZ - MUR C9 H17 N O7 C[C@H](C(=....
4 5M18 - MUR C9 H17 N O7 C[C@H](C(=....
5 4CJN Kd = 17.5 uM QNZ C24 H15 N3 O3 c1ccc2c(c1....
6 5M1A - MUR C9 H17 N O7 C[C@H](C(=....
7 4CPK - MUR C9 H17 N O7 C[C@H](C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MUR; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MUR 1 1
2 AMU 0.525424 0.863636
3 491 0.405797 0.654545
Ligand no: 2; Ligand: QNZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QNZ 1 1
2 QLN 0.858974 0.958333
Similar Ligands (3D)
Ligand no: 1; Ligand: MUR; Similar ligands found: 554
No: Ligand Similarity coefficient
1 XM5 0.9310
2 BGN 0.9281
3 P9I 0.9245
4 878 0.9230
5 JR2 0.9227
6 3Y7 0.9219
7 F5C 0.9192
8 AJD 0.9175
9 5OF 0.9173
10 NAG 0.9158
11 BGU 0.9154
12 1BW 0.9145
13 QMS 0.9139
14 2GQ 0.9113
15 2JK 0.9102
16 RVE 0.9093
17 NCV 0.9082
18 OTA 0.9081
19 GZV 0.9078
20 7L4 0.9071
21 5P3 0.9062
22 XFE 0.9057
23 TR4 0.9054
24 BHS 0.9053
25 344 0.9053
26 SIZ 0.9046
27 96R 0.9038
28 WUB 0.9027
29 F40 0.9026
30 EXL 0.9026
31 LP8 0.9018
32 BNX 0.9017
33 KP2 0.9014
34 JP2 0.9012
35 9F8 0.9007
36 YX1 0.9005
37 7I2 0.9005
38 CKA 0.9005
39 BZE 0.9002
40 B4O 0.8999
41 P4L 0.8997
42 977 0.8990
43 QZ8 0.8988
44 7M5 0.8987
45 BA5 0.8980
46 7M2 0.8977
47 GF4 0.8973
48 NOK 0.8972
49 6J3 0.8971
50 II4 0.8970
51 DXK 0.8970
52 692 0.8968
53 VXX 0.8959
54 VM1 0.8955
55 AKD 0.8954
56 A1Y 0.8952
57 K3Y 0.8952
58 BIO 0.8950
59 AXX 0.8947
60 NLA 0.8946
61 22L 0.8945
62 AH6 0.8944
63 9CE 0.8941
64 6J9 0.8941
65 AH9 0.8936
66 M3E 0.8931
67 9UL 0.8930
68 68A 0.8929
69 W8G 0.8927
70 6PB 0.8926
71 OSB 0.8924
72 8NX 0.8923
73 L3L 0.8922
74 4KL 0.8921
75 54X 0.8918
76 N0Z 0.8918
77 H70 0.8915
78 5FL 0.8915
79 5F8 0.8913
80 NDG 0.8912
81 MXD 0.8910
82 IQZ 0.8907
83 BPY 0.8904
84 KYA 0.8904
85 GNV 0.8904
86 FDR 0.8900
87 BQ5 0.8899
88 BY5 0.8899
89 FT6 0.8898
90 S98 0.8897
91 9AP 0.8896
92 LDR 0.8895
93 6ZW 0.8894
94 LIP 0.8893
95 2WU 0.8891
96 ROI 0.8889
97 DNA 0.8888
98 4GP 0.8888
99 IA2 0.8883
100 H4B 0.8882
101 S7B 0.8881
102 XZ8 0.8879
103 2LT 0.8878
104 HHS 0.8878
105 FLV 0.8877
106 7AP 0.8877
107 GDL 0.8875
108 B23 0.8868
109 8MO 0.8867
110 JTA 0.8867
111 S3P 0.8867
112 CCV 0.8865
113 I4D 0.8864
114 PMP 0.8863
115 30G 0.8863
116 AY4 0.8861
117 DPT 0.8861
118 WS7 0.8861
119 5TZ 0.8861
120 DX3 0.8860
121 X11 0.8860
122 9H2 0.8858
123 5WT 0.8858
124 PLP 0.8857
125 5V7 0.8856
126 M3Q 0.8856
127 MPU 0.8855
128 TRP 0.8855
129 HH6 0.8854
130 8HH 0.8854
131 96Z 0.8851
132 B21 0.8850
133 S60 0.8849
134 LOG 0.8848
135 OCZ 0.8848
136 64C 0.8847
137 5F5 0.8846
138 GI4 0.8845
139 1V4 0.8842
140 THA 0.8842
141 AA 0.8841
142 5VJ 0.8841
143 KLV 0.8841
144 MIL 0.8840
145 ANF 0.8838
146 25F 0.8837
147 A73 0.8837
148 KDO 0.8837
149 SG2 0.8836
150 55D 0.8835
151 Q0K 0.8833
152 0XT 0.8833
153 4NR 0.8833
154 B2T 0.8832
155 AVX 0.8832
156 20D 0.8831
157 4F8 0.8830
158 6FB 0.8829
159 PVK 0.8828
160 OUB 0.8828
161 8NB 0.8825
162 DX7 0.8825
163 78P 0.8823
164 DFL 0.8823
165 PBQ 0.8822
166 1V1 0.8822
167 AVA 0.8821
168 KJ5 0.8820
169 BG6 0.8819
170 Q5M 0.8818
171 6QF 0.8818
172 PVQ 0.8816
173 CGW 0.8816
174 0GA 0.8815
175 M5H 0.8814
176 BGP 0.8814
177 RB2 0.8814
178 KGK 0.8814
179 ANC 0.8813
180 537 0.8812
181 3J8 0.8810
182 K48 0.8809
183 LFQ 0.8807
184 6DQ 0.8807
185 0J5 0.8806
186 BP3 0.8806
187 DBQ 0.8805
188 PXP 0.8802
189 61O 0.8802
190 GNY 0.8801
191 MPP 0.8801
192 MBP 0.8801
193 NEU 0.8800
194 6ME 0.8800
195 DNQ 0.8800
196 DDU 0.8799
197 44V 0.8799
198 92P 0.8799
199 X0T 0.8798
200 V1T 0.8798
201 HHR 0.8798
202 PH2 0.8798
203 OQC 0.8797
204 4Z1 0.8797
205 N88 0.8797
206 MZM 0.8797
207 C93 0.8796
208 H2B 0.8795
209 G6P 0.8795
210 BIE 0.8790
211 CPW 0.8789
212 BPU 0.8789
213 2K8 0.8788
214 78Y 0.8788
215 0W1 0.8787
216 67X 0.8787
217 2D3 0.8787
218 JY4 0.8787
219 CHQ 0.8786
220 YTX 0.8786
221 4GU 0.8784
222 H5B 0.8784
223 DRG 0.8784
224 ZYR 0.8783
225 RH1 0.8781
226 IK1 0.8780
227 5E4 0.8780
228 SER DNF 0.8780
229 DNF SER 0.8780
230 CK2 0.8779
231 CNI 0.8778
232 92O 0.8775
233 MMJ 0.8775
234 O2Y 0.8775
235 4FF 0.8774
236 0OK 0.8774
237 EV2 0.8773
238 HRM 0.8773
239 LL1 0.8771
240 Q9P 0.8771
241 M6P 0.8770
242 3F4 0.8770
243 DNC 0.8769
244 M02 0.8768
245 F2W 0.8767
246 3D8 0.8766
247 KWB 0.8766
248 GNJ 0.8766
249 MQG 0.8764
250 C8O 0.8764
251 K44 0.8763
252 5GL 0.8763
253 YO5 0.8762
254 4RU 0.8762
255 EWG 0.8762
256 CR1 0.8761
257 1QV 0.8761
258 0J4 0.8760
259 GJP 0.8760
260 6DP 0.8759
261 EYA 0.8759
262 UQ1 0.8759
263 OKM 0.8758
264 JWS 0.8757
265 EVO 0.8757
266 2UZ 0.8756
267 HBI 0.8756
268 SZ5 0.8755
269 L1T 0.8754
270 NIY 0.8754
271 P0P 0.8752
272 6GP 0.8751
273 CG8 0.8750
274 LZ2 0.8749
275 BBY 0.8749
276 PEY 0.8749
277 CE2 0.8749
278 I59 0.8749
279 1V3 0.8749
280 LEL 0.8748
281 NWD 0.8748
282 MUK 0.8747
283 BOQ 0.8746
284 YZ9 0.8746
285 6JO 0.8743
286 X04 0.8742
287 EYM 0.8741
288 JSX 0.8741
289 3WJ 0.8740
290 IPT 0.8740
291 2D2 0.8739
292 C9E 0.8739
293 RKV 0.8738
294 2GD 0.8738
295 CU8 0.8736
296 L21 0.8735
297 8HC 0.8735
298 E1K 0.8735
299 PLR 0.8735
300 TGW 0.8732
301 FUZ 0.8732
302 CLZ 0.8732
303 PRL 0.8731
304 EGR 0.8731
305 3DE 0.8731
306 3DT 0.8731
307 SNG 0.8729
308 27B 0.8729
309 549 0.8729
310 7VF 0.8729
311 GHM 0.8728
312 Q4G 0.8727
313 L5E 0.8727
314 B56 0.8727
315 CX4 0.8727
316 TCR 0.8725
317 GI1 0.8724
318 TLF 0.8724
319 IPD 0.8723
320 NGA 0.8723
321 RGK 0.8723
322 CTN 0.8723
323 S3C 0.8721
324 5JT 0.8721
325 5WM 0.8720
326 AMR 0.8720
327 1FE 0.8720
328 GI3 0.8719
329 ZME 0.8719
330 4AB 0.8718
331 TWO 0.8716
332 XQK 0.8715
333 S0G 0.8715
334 K25 0.8714
335 SSM 0.8713
336 4R1 0.8712
337 DDC 0.8712
338 PYU 0.8712
339 6NZ 0.8711
340 D6G 0.8709
341 CUT 0.8708
342 7FF 0.8706
343 582 0.8706
344 CRB 0.8705
345 WLH 0.8704
346 363 0.8704
347 3QV 0.8703
348 51Y 0.8701
349 ZIQ 0.8701
350 5NN 0.8701
351 MNS 0.8701
352 3GX 0.8700
353 1KP 0.8699
354 IQW 0.8697
355 WS6 0.8696
356 BBK 0.8696
357 ZSP 0.8696
358 ZYQ 0.8695
359 M1Z 0.8695
360 IQ5 0.8695
361 OX2 0.8694
362 B52 0.8694
363 5NS 0.8693
364 MW5 0.8693
365 THM 0.8692
366 X48 0.8691
367 5GT 0.8690
368 B62 0.8690
369 YE7 0.8689
370 4XY 0.8687
371 AC2 0.8687
372 CX6 0.8686
373 K97 0.8686
374 8VR 0.8685
375 9GP 0.8684
376 8XL 0.8684
377 ID8 0.8684
378 57D 0.8683
379 HPT 0.8683
380 NBG 0.8683
381 V2Z 0.8682
382 NIR 0.8681
383 PLP PMP 0.8681
384 3AK 0.8681
385 14W 0.8680
386 DQU 0.8680
387 0LO 0.8680
388 6KT 0.8679
389 0FR 0.8679
390 WSD 0.8679
391 ABJ 0.8679
392 2LY 0.8677
393 QX4 0.8677
394 49P 0.8677
395 GRX 0.8676
396 0FK 0.8676
397 AH3 0.8675
398 60L 0.8675
399 ARP 0.8675
400 3SU 0.8675
401 JG8 0.8674
402 4A1 0.8673
403 4WF 0.8673
404 4ME 0.8673
405 NGS 0.8672
406 67Y 0.8671
407 AM1 0.8671
408 TIY 0.8670
409 FWD 0.8669
410 1QP 0.8669
411 KTW 0.8668
412 DY5 0.8666
413 APS 0.8664
414 EXD 0.8663
415 IWD 0.8663
416 K3Q 0.8661
417 28N 0.8661
418 M6D 0.8660
419 NIF 0.8660
420 TRU 0.8660
421 ZYV 0.8660
422 NYJ 0.8659
423 CH9 0.8657
424 TT4 0.8657
425 3XR 0.8656
426 8WO 0.8655
427 SXX 0.8654
428 IBM 0.8654
429 N2M 0.8652
430 0UL 0.8651
431 U7E 0.8651
432 K7H 0.8649
433 FER 0.8649
434 X2M 0.8647
435 6HP 0.8647
436 89J 0.8646
437 GNM 0.8646
438 EUE 0.8646
439 LDC 0.8645
440 9FL 0.8645
441 QIF 0.8644
442 WOE 0.8644
443 HNA 0.8642
444 GLP 0.8642
445 57O 0.8642
446 X6W 0.8641
447 KMY 0.8641
448 DUR 0.8641
449 6TJ 0.8640
450 NPL 0.8639
451 4I8 0.8639
452 FTV 0.8635
453 S1D 0.8635
454 HBO 0.8632
455 F6P 0.8631
456 MOK 0.8631
457 5E5 0.8631
458 KFN 0.8631
459 BWD 0.8630
460 HNT 0.8630
461 5I5 0.8630
462 CH8 0.8629
463 A2G 0.8627
464 U5A 0.8626
465 15E 0.8626
466 GA2 0.8626
467 HMD 0.8626
468 S0E 0.8625
469 HJB 0.8625
470 CWD 0.8625
471 H35 0.8625
472 C2Y 0.8619
473 2KA 0.8619
474 1X8 0.8618
475 EN1 0.8618
476 555 0.8615
477 GO8 0.8614
478 MUX 0.8613
479 ALX 0.8613
480 IOS 0.8611
481 D3G 0.8611
482 WVV 0.8611
483 0JD 0.8609
484 GC2 0.8609
485 6QT 0.8609
486 4BY 0.8608
487 GL1 0.8608
488 J38 0.8607
489 54E 0.8604
490 T6Z 0.8603
491 RA7 0.8602
492 FF2 0.8602
493 XQI 0.8602
494 21D 0.8601
495 AQ1 0.8600
496 6DE 0.8600
497 7ME 0.8599
498 15Q 0.8597
499 8DA 0.8596
500 NTF 0.8596
501 1A7 0.8596
502 5AD 0.8595
503 X0U 0.8594
504 IOP 0.8593
505 DT9 0.8593
506 5GV 0.8591
507 VK3 0.8591
508 GL6 0.8587
509 ZRL 0.8587
510 ZRK 0.8586
511 ACE TRP 0.8586
512 38B 0.8586
513 CP6 0.8583
514 SJK 0.8582
515 MJ5 0.8578
516 MMS 0.8576
517 AWE 0.8575
518 KCH 0.8575
519 3JM 0.8574
520 DK1 0.8574
521 3UG 0.8572
522 15N 0.8572
523 X6P 0.8572
524 272 0.8570
525 VBC 0.8569
526 M3W 0.8567
527 PJW 0.8563
528 L22 0.8563
529 F6R 0.8562
530 5VU 0.8562
531 D2G 0.8562
532 FMQ 0.8562
533 KMP 0.8561
534 E9P 0.8560
535 1PL 0.8559
536 STT 0.8555
537 NRA 0.8555
538 IAC 0.8551
539 ADA 0.8547
540 PQZ 0.8547
541 E35 0.8546
542 CSN 0.8544
543 GTV 0.8543
544 TXQ 0.8543
545 3WK 0.8541
546 982 0.8539
547 VT3 0.8536
548 8Y7 0.8534
549 0FN 0.8532
550 9OF 0.8531
551 3R4 0.8529
552 293 0.8529
553 16Z 0.8522
554 ETV 0.8513
Ligand no: 2; Ligand: QNZ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CJN; Ligand: QNZ; 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: 4cjn.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CJN; Ligand: MUR; 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: 4cjn.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CJN; Ligand: MUR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4cjn.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback