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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
118.088 C4 H6 O4 C(CC(...
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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 8 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4K91 - SIN C4 H6 O4 C(CC(=O)O)....
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: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K91; Ligand: SIN; Similar sites found with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 4k91.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1XPK HMG 1.15607
2 2EFX NFA 1.7341
3 1PT2 SUC 1.7341
4 1RRM APR 2.02312
5 4JF5 FLC 2.05761
6 3PPM JG1 2.26876
7 5UJ3 CE4 2.41379
8 2WGV CIT 2.41935
9 5K1F IMP 2.60116
10 1PI5 SM2 2.89017
11 5LNQ CAA 2.89017
12 4UBT 3G6 2.89017
13 6HKE MLT 3.14465
14 3IHB GLU 3.17919
15 5HWO HMG 3.17919
16 5ZA2 NXL 3.17919
17 5QB1 F1C 3.29218
18 2VVT I24 3.44828
19 2WYA HMG 3.46821
20 4CP8 MLI 3.75723
21 3NY4 SMX 3.77358
22 4UOX PLP 4.04624
23 1QF5 GDP 4.04624
24 1QF5 RPL 4.04624
25 2F1K NAP 4.30108
26 5JJU AMP 4.41176
27 4GYS MLI 4.91329
28 4Z87 5GP 5.49133
29 1YKJ FAD 6.06936
30 1YKJ PHB 6.06936
31 4NTC FAD 6.56716
32 2ZD8 MER 6.79245
33 1W7F ICT 6.84039
34 4YJI TYL 7.51445
35 5Z2L NDP 7.51445
36 2Y91 98J 7.92453
37 3OH3 UAD 8.95954
38 4EOX 0S5 11.33
39 1T10 F6P 14.1618
40 5NE2 DGL 15.1079
41 5EOO CIT 17.7358
42 1PZO CBT 26.9962
Pocket No.: 2; Query (leader) PDB : 4K91; Ligand: SIN; Similar sites found with APoc: 114
This union binding pocket(no: 2) in the query (biounit: 4k91.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3VC3 C6P 1.45349
2 5XFV FMN 1.49701
3 5DT6 GLU 1.49813
4 6BA2 7KM 1.69492
5 3BJE URA 1.7341
6 5EOW FAD 1.7341
7 3MJY FMN 1.7341
8 3MJY IJZ 1.7341
9 3WQD PLP 999 1.7341
10 3OIX FMN 1.73913
11 2GN4 NDP 1.74419
12 5O4J PJL 1.82482
13 5O4J 9KH 1.82482
14 5O4J SAH 1.82482
15 3C3N FMN 1.92308
16 2FJK 13P 1.96721
17 2GZ3 NAP 2.02312
18 2VBA P4T 2.31214
19 5JY4 ISC 2.31214
20 3PC3 P1T 2.31214
21 5L3V GDP 2.34114
22 2RC8 DSN 2.38095
23 4OLT GCS GCS GCS GCS GCS GCS 2.41935
24 2P4Y C03 2.52708
25 3A2Q ACA ACA 2.60116
26 5AHN IMP 2.60116
27 2XXP DSL 2.60116
28 3A5Y KAA 2.60116
29 4A22 TD4 2.61628
30 3P0F BAU 2.6936
31 3GAY P6T 2.78638
32 5BSH PRO 2.88809
33 3NK7 SAM 2.88809
34 1DMR PGD 2.89017
35 1W5T ANP 2.89017
36 1TV5 FMN 3.17919
37 5TG5 JW8 3.26531
38 1GVE NAP 3.36391
39 1OX5 1PR 3.46821
40 1NV8 MEQ 3.52113
41 1NV8 SAM 3.52113
42 3C56 PH4 3.58306
43 3EUF BAU 3.65854
44 1F8G NAD 3.75723
45 4YJK URA 3.96825
46 2FLI DX5 4.09091
47 2VZZ SCA 4.12844
48 1OVD ORO 4.18006
49 1OVD FMN 4.18006
50 2OQ2 A3P 4.21456
51 4WZH FMN 4.33526
52 3H78 BE2 4.33526
53 1Y1P NMN AMP PO4 4.38596
54 5DY5 5GR 4.60526
55 4P6C RES 4.62185
56 1EU1 MGD 4.62428
57 6BKA FMN 4.62428
58 2AHR NAP 4.6332
59 5GJO PLP 4.91329
60 3HKW IX6 4.91329
61 5W5R PYR 4.91329
62 4AZ3 S35 5
63 2Q16 ITT 5.02283
64 3ZLR X0B 5.06329
65 5VM6 9EG 5.10949
66 2BP1 NDP 5.20231
67 2C91 NAP 5.32544
68 6BU3 3GK 5.34351
69 2II3 CAO 5.34351
70 4TXJ THM 5.74324
71 4OCJ NDG 5.80475
72 1YNQ NDP 5.99369
73 1RPN NDP 6.56716
74 3HLF SIM 6.93642
75 3ZS7 ATP 7
76 3VEH 0GA 7.51445
77 5UWS GNP 7.69231
78 5XK9 GST 7.75862
79 5XK9 DMA 7.75862
80 5VEG FMN 7.86517
81 1DL5 SAH 7.88644
82 6H39 FGY 8.07692
83 2QRD ATP 8.24742
84 4DDY DN6 8.36502
85 4DE3 DN8 8.36502
86 4DDS 0J7 8.36502
87 4DE1 0J6 8.36502
88 6BT6 3GK 8.36502
89 4UAA 3GK 8.36502
90 4UA7 3GK 8.36502
91 3G2Y GF4 8.36502
92 4DE2 DN3 8.36502
93 4DE0 0JB 8.36502
94 1LW4 TLP 8.3815
95 3WIS FMN 8.54271
96 4RHE FMN 8.61244
97 2Q2V NAD 8.62745
98 4JTA NAP 8.70871
99 5ZZO FLC 8.95522
100 2P8O BVA 9.16031
101 6C2Z P1T 9.24856
102 4R3U 3KK 9.53757
103 4RI1 ACO 10.7527
104 1GVF PGH 10.8392
105 5Y6Q FAD 11.7284
106 1EIX BMQ 13.0612
107 3KOX Z98 15.7025
108 3WYF GTP 17.341
109 5UAV NDP 17.3913
110 5UAV TFB 17.3913
111 2D0V PQQ 18.0556
112 5DI9 GNP 19.0476
113 4KQR VPP 20.8092
114 3WYG GTP 22.3684
Pocket No.: 3; Query (leader) PDB : 4K91; Ligand: SIN; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 4k91.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 6BR8 6OU 1.5873
2 2QPU QPU 1.7341
3 4MSG 2C6 4.14747
4 2BLN FON 5.2459
5 3Q60 ATP 6.35838
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