Receptor
PDB id Resolution Class Description Source Keywords
4K91 2.05 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 5 (PBP5) FRO PSEUDOMONAS AERUGINOSA IN APO STATE PSEUDOMONAS AERUGINOSA UCBPP-PA14 DD-CARBOXYPEPTIDASE MEMBRANE ASSOCIATED HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE ROLE OF PSEUDOMONAS AERU PENICILLIN-BINDING PROTEIN 5 IN BETA-LACTAM RESISTA ANTIMICROB.AGENTS CHEMOTHER. V. 57 3137 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN B:402;
A:601;
B:401;
Valid;
Valid;
Invalid;
none;
none;
none;
submit data
116.072 C4 H6 O4 O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K91 2.05 Å EC: 3.4.16.4 CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 5 (PBP5) FRO PSEUDOMONAS AERUGINOSA IN APO STATE PSEUDOMONAS AERUGINOSA UCBPP-PA14 DD-CARBOXYPEPTIDASE MEMBRANE ASSOCIATED HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF THE ROLE OF PSEUDOMONAS AERU PENICILLIN-BINDING PROTEIN 5 IN BETA-LACTAM RESISTA ANTIMICROB.AGENTS CHEMOTHER. V. 57 3137 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4K91 - SIN C4 H6 O4 O=C([O-])C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4K91 - SIN C4 H6 O4 O=C([O-])C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4K91 - SIN C4 H6 O4 O=C([O-])C....
2 3ITA - AIC C16 H19 N3 O4 S CC1([C@@H]....
3 3ITB - AMV ALA FGA LYS DAL DAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 MLI 0.5 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K91; Ligand: SIN; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4k91.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XPK HMG 0.003543 0.45187 1.15607
2 2EFX NFA 0.00008881 0.51886 1.7341
3 1PT2 SUC 0.001316 0.44778 1.7341
4 4JF5 FLC 0.000006926 0.64418 2.05761
5 5UJ3 CE4 0.0004766 0.41301 2.41379
6 2WGV CIT 0.000001723 0.57104 2.41935
7 5K1F IMP 0.005276 0.40854 2.60116
8 5LNQ CAA 0.001494 0.44568 2.89017
9 1PI5 SM2 0.007981 0.43166 2.89017
10 5DTK 5F3 0.001301 0.46788 3.01887
11 3IHB GLU 0.0002153 0.5091 3.17919
12 5TG5 JW8 0.002906 0.43108 3.26531
13 2VVT I24 0.01163 0.42355 3.44828
14 4CP8 MLI 0.000383 0.45818 3.75723
15 1QF5 GDP 0.002902 0.4273 4.04624
16 5JJU AMP 0.01448 0.41723 4.41176
17 1GV0 NAD 0.02609 0.42225 4.51613
18 4GYS MLI 0.0007959 0.42695 4.91329
19 4F0E 0RU 0.006177 0.40438 6
20 1YKJ PHB 0.009822 0.42932 6.06936
21 1YKJ FAD 0.009822 0.42932 6.06936
22 2ZD8 MER 0.00007846 0.44998 6.79245
23 1W7F ICT 0.000003097 0.52522 6.84039
24 3HLF SIM 0.003402 0.44514 6.93642
25 4YJI TYL 0.0006193 0.43303 7.51445
26 3G2Y GF4 0.003659 0.42019 8.36502
27 3OH3 UAD 0.003675 0.41157 8.95954
28 5NE2 DGL 0.000111 0.42711 15.1079
29 1PZO CBT 0.0001756 0.47772 26.9962
Pocket No.: 2; Query (leader) PDB : 4K91; Ligand: SIN; Similar sites found: 78
This union binding pocket(no: 2) in the query (biounit: 4k91.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VC3 C6P 0.01354 0.42139 1.45349
2 5DT6 GLU 0.003151 0.43581 1.49813
3 3BJE URA 0.0003694 0.48311 1.7341
4 5EOW FAD 0.03913 0.41039 1.7341
5 3OIX FMN 0.00649 0.43433 1.73913
6 4DE9 VTP 0.01381 0.40528 1.74825
7 5O4J PJL 0.001364 0.48868 1.82482
8 5O4J 9KH 0.001398 0.4885 1.82482
9 5O4J SAH 0.001398 0.4885 1.82482
10 3C3N FMN 0.02543 0.41333 1.92308
11 2GZ3 NAP 0.0498 0.41373 2.02312
12 2VBA P4T 0.01042 0.44736 2.31214
13 5JY4 ISC 0.001686 0.44114 2.31214
14 3PC3 P1T 0.01257 0.42347 2.31214
15 5L3V GDP 0.02112 0.40698 2.34114
16 2RC8 DSN 0.002829 0.40433 2.38095
17 4OLT GCS GCS GCS GCS GCS GCS 0.03798 0.40035 2.41935
18 3A2Q ACA ACA 0.01431 0.40857 2.60116
19 3A5Y KAA 0.0426 0.40403 2.60116
20 5BSH PRO 0.002204 0.45807 2.88809
21 3NK7 SAM 0.002902 0.44529 2.88809
22 1DMR PGD 0.04303 0.41531 2.89017
23 3IO3 ADP 0.02932 0.41474 2.89017
24 1W5T ANP 0.03822 0.4025 2.89017
25 1GVE NAP 0.04235 0.41338 3.36391
26 2WYA HMG 0.02671 0.4118 3.46821
27 1NV8 SAM 0.02633 0.40753 3.52113
28 1NV8 MEQ 0.02633 0.40753 3.52113
29 3C56 PH4 0.01096 0.4164 3.58306
30 3EUF BAU 0.005945 0.43178 3.65854
31 1F8G NAD 0.03061 0.4052 3.75723
32 3NY4 SMX 0.00001503 0.58345 3.77358
33 4YJK URA 0.005257 0.41216 3.96825
34 2VZZ SCA 0.02863 0.42561 4.12844
35 1OVD ORO 0.01982 0.40898 4.18006
36 1OVD FMN 0.01982 0.40898 4.18006
37 2OQ2 A3P 0.005649 0.41235 4.21456
38 1Y1P NMN AMP PO4 0.03456 0.40172 4.38596
39 5DY5 5GR 0.04634 0.4135 4.60526
40 5GJO PLP 0.008324 0.42629 4.91329
41 2Q16 ITT 0.03169 0.40272 5.02283
42 2BP1 NDP 0.0419 0.4109 5.20231
43 2C91 NAP 0.04108 0.41226 5.32544
44 1GSA GSH 0.01575 0.40166 5.6962
45 4TXJ THM 0.004772 0.48063 5.74324
46 5FA6 NAP 0.04842 0.41132 5.78035
47 5FA6 FAD 0.04761 0.41132 5.78035
48 5FA6 FMN 0.04679 0.41132 5.78035
49 4OCJ NDG 0.04673 0.41205 5.80475
50 3ZS7 ATP 0.03795 0.40279 7
51 3VEH 0GA 0.02964 0.40426 7.51445
52 5UWS GNP 0.02019 0.40647 7.69231
53 1DL5 SAH 0.01498 0.40226 7.88644
54 2Y91 98J 0.002235 0.41335 7.92453
55 2QRD ATP 0.01385 0.41283 8.24742
56 3G35 F13 0.00001038 0.59361 8.36502
57 4DDY DN6 0.0001856 0.50859 8.36502
58 4DE3 DN8 0.0002575 0.50289 8.36502
59 4DDS 0J7 0.0001998 0.50186 8.36502
60 4DE2 DN3 0.0001661 0.49959 8.36502
61 4DE0 0JB 0.0001859 0.49857 8.36502
62 4DE1 0J6 0.0002183 0.49678 8.36502
63 4UAA 3GK 0.0002394 0.48848 8.36502
64 4UA7 3GK 0.0002456 0.48794 8.36502
65 1LW4 TLP 0.0266 0.40203 8.3815
66 3WIS FMN 0.02201 0.40486 8.54271
67 2Q2V NAD 0.03918 0.41295 8.62745
68 2P8O BVA 0.01854 0.40373 9.16031
69 4RI1 ACO 0.04959 0.40369 10.7527
70 1GVF PGH 0.007061 0.41474 10.8392
71 1EIX BMQ 0.01204 0.40233 13.0612
72 3WYF GTP 0.01764 0.41259 17.341
73 5UAV NDP 0.0114 0.41287 17.3913
74 5UAV TFB 0.0114 0.41287 17.3913
75 5EOO CIT 0.0000756 0.47528 17.7358
76 5DI9 GNP 0.02139 0.40448 19.0476
77 4KQR VPP 0.003681 0.42099 20.8092
78 3WYG GTP 0.01808 0.41056 22.3684
Pocket No.: 3; Query (leader) PDB : 4K91; Ligand: SIN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4k91.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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