Receptor
PDB id Resolution Class Description Source Keywords
4CCW 1.75 Å EC: 3.1.1.1 CRYSTAL STRUCTURE OF NAPROXEN ESTERASE (CARBOXYLESTERASE NP) FROM BACILLUS SUBTILIS BACILLUS SUBTILIS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF TWO BACILLUS CARBOXYLESTERASE DIFFERENT ENANTIOSELECTIVITIES. BIOCHIM.BIOPHYS.ACTA V.1844 567 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VKC A:1294;
Valid;
none;
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120.104 C4 H8 O4 C(COC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CCW 1.75 Å EC: 3.1.1.1 CRYSTAL STRUCTURE OF NAPROXEN ESTERASE (CARBOXYLESTERASE NP) FROM BACILLUS SUBTILIS BACILLUS SUBTILIS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF TWO BACILLUS CARBOXYLESTERASE DIFFERENT ENANTIOSELECTIVITIES. BIOCHIM.BIOPHYS.ACTA V.1844 567 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CCW - VKC C4 H8 O4 C(COCC(=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 4CCW - VKC C4 H8 O4 C(COCC(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4CCW - VKC C4 H8 O4 C(COCC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VKC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 VKC 1 1
2 TEG 0.678571 0.916667
3 OP2 0.655172 0.88
4 OEG 0.5 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CCW; Ligand: VKC; 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: 4ccw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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