Receptor
PDB id Resolution Class Description Source Keywords
3G2Y 1.31 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 1 (GF ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMEN INHIBITOR DISCOVERY NAT.CHEM.BIOL. V. 5 358 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS B:3;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
GF4 A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
194.194 C7 H10 N6 O CCC1=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G2Y 1.31 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 1 (GF ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMEN INHIBITOR DISCOVERY NAT.CHEM.BIOL. V. 5 358 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 3G2Y - GF4 C7 H10 N6 O CCC1=C(NN(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 3G2Y - GF4 C7 H10 N6 O CCC1=C(NN(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3G2Y - GF4 C7 H10 N6 O CCC1=C(NN(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GF4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GF4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G2Y; Ligand: GF4; 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: 3g2y.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3G2Y; Ligand: GF4; 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: 3g2y.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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