Receptor
PDB id Resolution Class Description Source Keywords
4P87 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EST-Y29, A NOVEL PENICILLIN-BINDING PRO LACTAMASE HOMOLOG FROM A METAGENOMIC LIBRARY METAGENOME HYDROLASE PENICILLIN-BINDING PROTEIN BETA-LACTAMASE METAG
Ref.: CRYSTALLOGRAPHIC ANALYSIS AND BIOCHEMICAL APPLICATI NOVEL PENICILLIN-BINDING PROTEIN/ BETA-LACTAMASE HO FROM A METAGENOMIC LIBRARY. ACTA CRYSTALLOGR.,SECT.D V. 70 2455 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NP A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
219.089 C6 H6 N O6 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P87 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EST-Y29, A NOVEL PENICILLIN-BINDING PRO LACTAMASE HOMOLOG FROM A METAGENOMIC LIBRARY METAGENOME HYDROLASE PENICILLIN-BINDING PROTEIN BETA-LACTAMASE METAG
Ref.: CRYSTALLOGRAPHIC ANALYSIS AND BIOCHEMICAL APPLICATI NOVEL PENICILLIN-BINDING PROTEIN/ BETA-LACTAMASE HO FROM A METAGENOMIC LIBRARY. ACTA CRYSTALLOGR.,SECT.D V. 70 2455 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4P87 - 4NP C6 H6 N O6 P c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4P87 - 4NP C6 H6 N O6 P c1cc(ccc1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4P87 - 4NP C6 H6 N O6 P c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4NP; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 4NP 1 1
2 B4N 0.714286 0.866667
3 PNP 0.694444 0.906977
4 GWM 0.527778 0.619048
5 NCH 0.520833 0.629032
6 4NS 0.487179 0.76
7 BPM 0.461538 0.613636
8 NPE 0.45283 0.716981
9 K4V 0.439024 0.75
10 HPS 0.432432 0.634146
11 PGG 0.423729 0.625
12 NPO 0.416667 0.756098
13 PDE 0.403226 0.655738
14 PNE 0.403226 0.655738
Similar Ligands (3D)
Ligand no: 1; Ligand: 4NP; Similar ligands found: 639
No: Ligand Similarity coefficient
1 4MB 0.9992
2 2O8 0.9721
3 88L 0.9691
4 0F3 0.9593
5 UA5 0.9589
6 BL0 0.9572
7 PPN 0.9510
8 4CM 0.9483
9 1OS 0.9480
10 RNO 0.9469
11 3VS 0.9452
12 SYE 0.9442
13 AAN 0.9442
14 657 0.9438
15 VC3 0.9431
16 SNO 0.9425
17 EUE 0.9408
18 SKF 0.9401
19 9NB 0.9398
20 1FD 0.9396
21 4NZ 0.9392
22 2FX 0.9390
23 AZM 0.9384
24 EUH 0.9378
25 3VX 0.9377
26 363 0.9365
27 P9E 0.9353
28 GO2 0.9348
29 AM4 0.9347
30 S0E 0.9337
31 3W8 0.9335
32 5DS 0.9321
33 7N8 0.9316
34 EYV 0.9314
35 ZEC 0.9310
36 LR5 0.9302
37 N4E 0.9300
38 MAJ 0.9299
39 QIV 0.9298
40 5LD 0.9294
41 HNT 0.9273
42 TMG 0.9271
43 4AF 0.9264
44 6KT 0.9263
45 LR8 0.9262
46 JCZ 0.9259
47 B41 0.9258
48 7O4 0.9253
49 5GT 0.9251
50 BQ2 0.9245
51 S7G 0.9234
52 3VQ 0.9233
53 N91 0.9232
54 G14 0.9231
55 4I8 0.9228
56 ST3 0.9219
57 EVF 0.9213
58 3W3 0.9211
59 3W6 0.9211
60 Y3L 0.9206
61 4JE 0.9204
62 0A1 0.9203
63 FBF 0.9201
64 54Z 0.9193
65 MP5 0.9190
66 DEZ 0.9187
67 5DL 0.9183
68 5TO 0.9182
69 YI6 0.9181
70 1A5 0.9180
71 4JC 0.9177
72 8NB 0.9176
73 XCG 0.9176
74 R52 0.9174
75 N1E 0.9173
76 1PS 0.9169
77 5RP 0.9165
78 N2M 0.9163
79 I2E 0.9161
80 2QC 0.9160
81 ZZA 0.9154
82 F4K 0.9154
83 9FH 0.9150
84 A7N 0.9149
85 3XR 0.9139
86 7MW 0.9138
87 RES 0.9134
88 MZM 0.9134
89 8U3 0.9133
90 QBP 0.9133
91 M4S 0.9130
92 KLE 0.9123
93 ODK 0.9123
94 4BY 0.9119
95 IOS 0.9115
96 JMG 0.9112
97 LQ2 0.9110
98 Z13 0.9109
99 AES 0.9105
100 EN1 0.9099
101 ST2 0.9096
102 JBZ 0.9093
103 A7H 0.9089
104 8V8 0.9088
105 4BL 0.9088
106 VFG 0.9088
107 6SD 0.9086
108 FER 0.9081
109 S0D 0.9078
110 1OT 0.9077
111 DER 0.9075
112 14N 0.9074
113 8D6 0.9071
114 EYJ 0.9069
115 MD6 0.9067
116 DVQ 0.9064
117 4CF 0.9061
118 DXP 0.9060
119 5H6 0.9058
120 PUE 0.9056
121 6P3 0.9055
122 4BX 0.9055
123 F02 0.9054
124 1FE 0.9052
125 HPP 0.9052
126 NY4 0.9047
127 ENO 0.9047
128 K82 0.9039
129 9VQ 0.9037
130 A5Q 0.9034
131 A5P 0.9034
132 TYR 0.9033
133 5WN 0.9032
134 PQM 0.9032
135 428 0.9031
136 S7J 0.9031
137 ZHA 0.9027
138 PQS 0.9025
139 1EB 0.9024
140 NAG 0.9024
141 NAL 0.9024
142 6C5 0.9023
143 FZM 0.9023
144 STX 0.9020
145 2P3 0.9020
146 X0U 0.9018
147 80G 0.9018
148 ATX 0.9016
149 KBZ 0.9015
150 1F1 0.9015
151 86L 0.9014
152 6C9 0.9013
153 PNZ 0.9012
154 6FG 0.9011
155 IAC 0.9011
156 IS2 0.9010
157 WV7 0.9008
158 SLS 0.9007
159 I3E 0.9006
160 4HP 0.9004
161 6FB 0.9002
162 IOP 0.9001
163 HSA 0.8998
164 RSV 0.8998
165 LZ5 0.8996
166 TYL 0.8995
167 PLP 0.8994
168 9BF 0.8994
169 5LA 0.8993
170 6N4 0.8992
171 E3X 0.8991
172 0JD 0.8991
173 94W 0.8991
174 FZ0 0.8990
175 K7H 0.8990
176 CSN 0.8988
177 L1O 0.8983
178 STV 0.8981
179 3ZB 0.8978
180 MSR 0.8976
181 AEG 0.8976
182 QME 0.8974
183 ZYX 0.8973
184 SSC 0.8972
185 JAH 0.8971
186 HC4 0.8971
187 2JX 0.8971
188 9R5 0.8970
189 E4P 0.8969
190 NK5 0.8967
191 RVE 0.8967
192 U7E 0.8965
193 9ZE 0.8963
194 J1K 0.8962
195 MQG 0.8962
196 8EU 0.8961
197 TYE 0.8961
198 549 0.8960
199 5GV 0.8959
200 4NB 0.8959
201 A98 0.8958
202 OQC 0.8957
203 535 0.8957
204 0UL 0.8956
205 JB8 0.8955
206 D1G 0.8954
207 HSX 0.8954
208 BP7 0.8953
209 TRP 0.8951
210 TFM 0.8949
211 SNU 0.8947
212 GO8 0.8947
213 5O6 0.8946
214 7FU 0.8945
215 KLS 0.8944
216 VD9 0.8942
217 5SP 0.8942
218 E1T 0.8939
219 CPZ 0.8938
220 DTR 0.8937
221 4Z9 0.8937
222 AJG 0.8936
223 C82 0.8935
224 4XF 0.8931
225 P81 0.8930
226 ANN 0.8929
227 A5E 0.8929
228 DHC 0.8928
229 S8G 0.8927
230 DJN 0.8923
231 M78 0.8921
232 3N1 0.8920
233 15N 0.8920
234 SWX 0.8919
235 J6W 0.8919
236 OOG 0.8916
237 GJP 0.8916
238 EYY 0.8914
239 JDN 0.8914
240 L14 0.8913
241 IBP 0.8913
242 CFA 0.8912
243 4NM 0.8911
244 M28 0.8909
245 5E5 0.8906
246 UNJ 0.8906
247 CS2 0.8904
248 SDF 0.8903
249 F4E 0.8902
250 D9Z 0.8902
251 TID 0.8901
252 36E 0.8901
253 X48 0.8901
254 BPN 0.8901
255 RA7 0.8900
256 0HN 0.8894
257 JAW 0.8893
258 R7T 0.8892
259 AJ1 0.8892
260 DTY 0.8892
261 36M 0.8892
262 833 0.8891
263 TEF 0.8891
264 PFF 0.8891
265 259 0.8891
266 PLR 0.8889
267 GVY 0.8889
268 PPY 0.8889
269 36Y 0.8888
270 3R4 0.8886
271 EV2 0.8885
272 4BZ 0.8881
273 6NI 0.8880
274 E5X 0.8879
275 5SJ 0.8878
276 DDU 0.8877
277 TYC 0.8876
278 LGT 0.8874
279 2O6 0.8873
280 RKV 0.8873
281 DAH 0.8873
282 EE8 0.8873
283 ARP 0.8873
284 NIY 0.8872
285 JA5 0.8871
286 FQX 0.8871
287 2GQ 0.8870
288 PLP PMP 0.8870
289 CWJ 0.8869
290 APS 0.8868
291 L1T 0.8867
292 LVD 0.8867
293 VGS 0.8864
294 P80 0.8863
295 Y4L 0.8862
296 7AP 0.8862
297 K3D 0.8861
298 AHC 0.8860
299 NFZ 0.8860
300 FYR 0.8860
301 KMY 0.8859
302 EZL 0.8859
303 8CC 0.8856
304 SG3 0.8855
305 BZ2 0.8855
306 AMH 0.8854
307 PPT 0.8854
308 FOM 0.8853
309 K97 0.8853
310 ESX 0.8851
311 A6W 0.8851
312 NFM 0.8850
313 KYN 0.8849
314 GDL 0.8848
315 5TY 0.8848
316 YIE 0.8848
317 NPX 0.8848
318 27B 0.8847
319 Q06 0.8846
320 E7S 0.8845
321 OHJ 0.8845
322 R9J 0.8844
323 4BF 0.8844
324 6MW 0.8843
325 C53 0.8841
326 QLI 0.8841
327 PHE 0.8840
328 BZJ 0.8838
329 FHC 0.8836
330 5OO 0.8836
331 12T 0.8836
332 3C4 0.8835
333 2ZM 0.8835
334 2D2 0.8835
335 AN3 0.8835
336 3AE 0.8835
337 FCW 0.8835
338 M4N 0.8834
339 TZF 0.8834
340 J38 0.8832
341 0OK 0.8831
342 PH3 0.8830
343 492 0.8826
344 6NT 0.8826
345 E0O 0.8825
346 NGA 0.8824
347 MKN 0.8822
348 ALX 0.8820
349 YE6 0.8819
350 4AU 0.8819
351 PMP 0.8819
352 PQZ 0.8818
353 ICB 0.8818
354 HXY 0.8817
355 7EH 0.8817
356 3XH 0.8816
357 6ZX 0.8816
358 RYV 0.8815
359 G6P 0.8813
360 D2G 0.8812
361 FTV 0.8811
362 27K 0.8808
363 BIO 0.8807
364 ALE 0.8806
365 KF5 0.8806
366 ZRK 0.8805
367 4HB 0.8805
368 5B2 0.8804
369 MUX 0.8803
370 DHY 0.8802
371 4FC 0.8801
372 LO1 0.8801
373 6FZ 0.8801
374 IQ5 0.8800
375 SJK 0.8799
376 6C4 0.8797
377 Q04 0.8797
378 4AB 0.8793
379 IPE 0.8793
380 LL1 0.8792
381 848 0.8792
382 KDV 0.8791
383 L15 0.8791
384 3NY 0.8790
385 XI7 0.8790
386 YOF 0.8790
387 4LW 0.8789
388 YF3 0.8788
389 0NX 0.8787
390 4CN 0.8785
391 PRO GLY 0.8785
392 BNX 0.8784
393 THA 0.8784
394 M5H 0.8783
395 TCR 0.8783
396 4FF 0.8782
397 2HC 0.8782
398 MS0 0.8781
399 S24 0.8781
400 4RU 0.8780
401 0FR 0.8780
402 3VW 0.8779
403 DZA 0.8777
404 CTE 0.8777
405 5NI 0.8777
406 HNL 0.8774
407 8XL 0.8774
408 0HO 0.8774
409 HNM 0.8773
410 HNK 0.8773
411 6C8 0.8770
412 ZIQ 0.8769
413 NDD 0.8769
414 FF2 0.8767
415 C1M 0.8764
416 FCD 0.8764
417 A2G 0.8763
418 W23 0.8763
419 ESP 0.8762
420 3A9 0.8761
421 S0W 0.8760
422 HJ7 0.8759
423 78Y 0.8758
424 2BX 0.8758
425 YPN 0.8756
426 OW7 0.8755
427 0SY 0.8754
428 2PV 0.8754
429 2K8 0.8753
430 V1T 0.8752
431 YZM 0.8752
432 YZ9 0.8750
433 MTL 0.8749
434 PRL 0.8748
435 1KN 0.8747
436 EFF 0.8747
437 6DH 0.8747
438 N2I 0.8747
439 LEL 0.8746
440 GF1 0.8745
441 S7D 0.8744
442 EAT 0.8744
443 1HN 0.8744
444 RD4 0.8743
445 HHS 0.8743
446 ISC 0.8742
447 78U 0.8740
448 AHN 0.8740
449 H4B 0.8739
450 3EB 0.8739
451 SN4 0.8738
452 22T 0.8737
453 BHQ 0.8737
454 14Z 0.8736
455 2PK 0.8735
456 JGY 0.8734
457 61M 0.8730
458 S62 0.8730
459 BZQ 0.8730
460 JOV 0.8729
461 YE7 0.8727
462 ITE 0.8727
463 5TT 0.8725
464 KLV 0.8725
465 EQW 0.8723
466 ANF 0.8723
467 TCA 0.8722
468 92G 0.8722
469 H2B 0.8722
470 HBI 0.8722
471 HWD 0.8722
472 NDG 0.8721
473 FWD 0.8721
474 2HU 0.8720
475 0ON 0.8719
476 AA 0.8717
477 TJM 0.8716
478 1Z6 0.8716
479 68B 0.8713
480 OLU 0.8711
481 8ZE 0.8710
482 K48 0.8709
483 A9B 0.8708
484 SQV 0.8707
485 1L5 0.8707
486 BSA 0.8705
487 EXD 0.8705
488 7QD 0.8705
489 RCV 0.8703
490 HRM 0.8703
491 G1L 0.8702
492 3QV 0.8702
493 HCI 0.8702
494 Y0V 0.8701
495 PIQ 0.8701
496 GAE 0.8700
497 5TZ 0.8697
498 SG2 0.8695
499 AMS 0.8695
500 HNH 0.8693
501 P93 0.8693
502 BIK 0.8692
503 EWG 0.8691
504 52F 0.8690
505 CC5 0.8688
506 ET0 0.8688
507 CWD 0.8687
508 6J5 0.8685
509 DRG 0.8684
510 KW7 0.8684
511 BWD 0.8684
512 BBK 0.8683
513 0GA 0.8683
514 FHV 0.8682
515 HHH 0.8682
516 PO6 0.8681
517 J9N 0.8680
518 ABI 0.8677
519 4TB 0.8677
520 X04 0.8675
521 9KZ 0.8674
522 9UL 0.8673
523 6HO 0.8671
524 54E 0.8670
525 YRL 0.8670
526 IYR 0.8669
527 64Z 0.8669
528 4LV 0.8668
529 SOJ 0.8668
530 H75 0.8668
531 GLP 0.8668
532 A7Q 0.8665
533 8WO 0.8665
534 4WL 0.8664
535 PZM 0.8664
536 NF3 0.8663
537 KYA 0.8661
538 QMR 0.8660
539 4FA 0.8660
540 OTR 0.8658
541 FPL 0.8658
542 8NX 0.8656
543 4FE 0.8655
544 E79 0.8655
545 S8A 0.8654
546 HBO 0.8654
547 JP2 0.8653
548 0OL 0.8653
549 5AD 0.8652
550 LDC 0.8652
551 QMS 0.8651
552 OA1 0.8650
553 0DF 0.8650
554 VFM 0.8646
555 VM1 0.8645
556 IWD 0.8644
557 CXH 0.8644
558 BGP 0.8643
559 GB5 0.8643
560 F40 0.8642
561 GHQ 0.8642
562 S6P 0.8641
563 11X 0.8641
564 RP3 0.8636
565 KP2 0.8636
566 TSU 0.8635
567 YIP 0.8635
568 D25 0.8634
569 ZSP 0.8632
570 TXW 0.8631
571 AMR 0.8630
572 KTJ 0.8629
573 3L1 0.8629
574 HA5 0.8628
575 5F5 0.8626
576 MJ5 0.8623
577 DBS 0.8621
578 6QF 0.8620
579 PBA 0.8620
580 PTR 0.8618
581 LDP 0.8617
582 TGX 0.8617
583 FUD 0.8615
584 D3G 0.8615
585 LFQ 0.8615
586 FDR 0.8612
587 KDG 0.8610
588 AEF 0.8606
589 PXP 0.8606
590 49P 0.8606
591 XIZ 0.8602
592 PHI 0.8602
593 56D 0.8601
594 F9Y 0.8600
595 GVA 0.8598
596 STT 0.8596
597 4TU 0.8596
598 DCZ 0.8594
599 CHQ 0.8594
600 N7I 0.8591
601 68A 0.8591
602 9CA 0.8591
603 AZY 0.8590
604 A5K 0.8588
605 ESI 0.8588
606 H5B 0.8583
607 DUR 0.8579
608 4YO 0.8579
609 NFA 0.8578
610 CIY 0.8573
611 KTW 0.8573
612 C4E 0.8570
613 S60 0.8570
614 BGU 0.8569
615 DED 0.8568
616 BPY 0.8566
617 58X 0.8564
618 MSL 0.8564
619 II4 0.8563
620 6ZW 0.8562
621 BA5 0.8561
622 FMQ 0.8559
623 9FL 0.8558
624 LIP 0.8554
625 MQN 0.8554
626 0FK 0.8553
627 344 0.8549
628 1IT 0.8548
629 8HC 0.8548
630 FBB 0.8548
631 VUP 0.8543
632 9H2 0.8541
633 NPA 0.8540
634 A5H 0.8537
635 3IP 0.8533
636 N0Z 0.8523
637 DMA 0.8522
638 4JQ 0.8519
639 RBJ 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P87; Ligand: 4NP; 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: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4P87; Ligand: 4NP; 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: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P87; Ligand: 4NP; 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: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P87; Ligand: 4NP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4P87; Ligand: 4NP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4P87; Ligand: 4NP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4P87; Ligand: 4NP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4P87; Ligand: 4NP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4p87.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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