PDB Entry (2o7r) |
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PDB ID: 2o7r | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 17256879 | DOI: 10.1021/bi062046w | |
Protein |
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Protein Name: Carboxylesterase 1 | |
Uniprot ID/ACC: Q0ZPV7 (CXE1_ACTER) | Organism: Actinidia eriantha (Velvet vine) (Actinidia fulvicoma var. lanata) |
Gene Symbol: CXE1 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: PROPYL ACETATE | ||
Canonical SMILES: CCCOC(=O)C | ||
Standard InChI: InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 | ||
HET Code: 4PA | PubChem: 7997 | |
DrugBank: DB01670 | ChEMBL: CHEMBL44857 | |
Molecular Formula: C5H10O2 | Mol. Weight: 102.06808 | logP: 0.9595 |
HBD: 0 | HBA: 2 | |
#Rotatable Bonds: 2 | TPSA: 26.3 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Addition to a Double Bond | SER 169 | A | 13.44 | - | Ester |
Binding Affinity |
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