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
3IOG 1.41 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF CPHA N220G MUTANT WITH INHIBITOR 18 AEROMONAS HYDROPHILA HYDROLASE ANTIBIOTIC RESISTANCE METAL-BINDING
Ref.: MERCAPTOPHOSPHONATE COMPOUNDS AS BROAD-SPECTRUM INH OF THE METALLO-BETA-LACTAMASES J.MED.CHEM. V. 53 4862 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 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 32 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 17 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 : 3IOG; Ligand: SDF; 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: 3iog.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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