Receptor
PDB id Resolution Class Description Source Keywords
4OB6 1.7 Å EC: 3.1.1.1 COMPLEX STRUCTURE OF ESTERASE RPPE S159A/W187H AND SUBSTRATE CPA PSEUDOMONAS A/B HYDROLASE FOLD ESTERASE HSL-LIKE FAMILY HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS PUTIDA ESTERASE R FUNCTIONAL ROLE OF RESIDUES 187 AND 287 IN SUBSTRAT AND CHIRAL RECOGNITION BIOCHEM.BIOPHYS.RES.COMMUN. V. 446 1145 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S2T A:401;
A:402;
A:403;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
228.629 C10 H9 Cl O4 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OB6 1.7 Å EC: 3.1.1.1 COMPLEX STRUCTURE OF ESTERASE RPPE S159A/W187H AND SUBSTRATE CPA PSEUDOMONAS A/B HYDROLASE FOLD ESTERASE HSL-LIKE FAMILY HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS PUTIDA ESTERASE R FUNCTIONAL ROLE OF RESIDUES 187 AND 287 IN SUBSTRAT AND CHIRAL RECOGNITION BIOCHEM.BIOPHYS.RES.COMMUN. V. 446 1145 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S2T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S2T 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OB6; Ligand: S2T; 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: 4ob6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OB6; Ligand: S2T; 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: 4ob6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ob6.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ob6.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ob6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ob6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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