Receptor
PDB id Resolution Class Description Source Keywords
2GKL 1.86 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE ZINC CARBAPENEMASE CPHA IN COMPLEX INHIBITOR PYRIDINE-2,4-DICARBOXYLATE AEROMONAS HYDROPHILA HYDROLASE LACTAMASE INHIBITOR ZN
Ref.: COMPETITIVE INHIBITORS OF THE CPHA METALLO-{BETA}-L FROM AEROMONAS HYDROPHILA ANTIMICROB.AGENTS CHEMOTHER. V. 51 2136 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:3;
A:4;
A:5;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PD2 A:2;
Valid;
none;
Ki = 4.5 uM
167.119 C7 H5 N O4 c1cnc...
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GKL 1.86 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE ZINC CARBAPENEMASE CPHA IN COMPLEX INHIBITOR PYRIDINE-2,4-DICARBOXYLATE AEROMONAS HYDROPHILA HYDROLASE LACTAMASE INHIBITOR ZN
Ref.: COMPETITIVE INHIBITORS OF THE CPHA METALLO-{BETA}-L FROM AEROMONAS HYDROPHILA ANTIMICROB.AGENTS CHEMOTHER. V. 51 2136 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1X8I - BMH C15 H22 N4 O5 S C[C@@H]1[C....
2 3IOF Ki = 6 uM IFS C13 H21 O3 P S CC(C)OP(=O....
3 3IOG ic50 = 3 uM SDF C7 H7 Cl2 O3 P S c1cc(c(cc1....
4 2GKL Ki = 4.5 uM PD2 C7 H5 N O4 c1cnc(cc1C....
5 2QDS Ki = 72 uM MCO C9 H15 N O3 S C[C@H](CS)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1X8I - BMH C15 H22 N4 O5 S C[C@@H]1[C....
2 3IOF Ki = 6 uM IFS C13 H21 O3 P S CC(C)OP(=O....
3 3IOG ic50 = 3 uM SDF C7 H7 Cl2 O3 P S c1cc(c(cc1....
4 2GKL Ki = 4.5 uM PD2 C7 H5 N O4 c1cnc(cc1C....
5 2QDS Ki = 72 uM MCO C9 H15 N O3 S C[C@H](CS)....
6 5EW0 Ki = 0.26 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1X8I - BMH C15 H22 N4 O5 S C[C@@H]1[C....
2 3IOF Ki = 6 uM IFS C13 H21 O3 P S CC(C)OP(=O....
3 3IOG ic50 = 3 uM SDF C7 H7 Cl2 O3 P S c1cc(c(cc1....
4 2GKL Ki = 4.5 uM PD2 C7 H5 N O4 c1cnc(cc1C....
5 2QDS Ki = 72 uM MCO C9 H15 N O3 S C[C@H](CS)....
6 5EW0 Ki = 0.26 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PD2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PD2 1 1
2 VGL 0.432432 0.68
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GKL; Ligand: PD2; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 2gkl.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.01808 0.40889 None
2 3F3E LEU 0.01708 0.41922 1.76211
3 3Q8G PEE 0.03097 0.41743 2.20264
4 5U98 1KX 0.04171 0.41319 2.64317
5 1RO7 CSF 0.01247 0.41296 2.64317
6 1R5L VIV 0.008449 0.41969 2.67176
7 3V66 D3A 0.03873 0.40288 3.96476
8 1N46 PFA 0.02084 0.40205 3.96476
9 1YKI NFZ 0.02789 0.40535 4.14747
10 2ZCQ B65 0.02327 0.41697 4.40529
11 4V24 GYR 0.01641 0.4057 4.84582
12 2A1L PCW 0.03191 0.40985 5.28634
13 1X0P FAD 0.003925 0.42052 5.59441
14 4I4B NAD 0.0251 0.42565 6.1674
15 1EWF PC1 0.03819 0.4032 6.1674
16 1AUA BOG 0.009582 0.41354 7.04846
17 5FQ0 FLC 0.02018 0.40003 7.89474
18 2A8Y MTA 0.01122 0.40721 10.1322
19 1KEV NDP 0.03034 0.4035 10.1322
20 2IYG FMN 0.004666 0.4147 13.7097
21 2ZYJ PGU 0.003281 0.44267 14.5374
22 2FDW D3G 0.01191 0.40428 14.978
23 1YRX FMN 0.003416 0.40744 17.3554
24 3WCA FPS 0.01241 0.41712 18.0617
25 3OZV FAD 0.03304 0.4099 21.1454
26 5N58 93W 0.001455 0.4379 40.0881
27 5LE1 6UW 0.00003503 0.54012 40.5286
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