PDB Entry (2o7r)
PDB ID: 2o7r Resolution: 1.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 17256879 DOI: 10.1021/bi062046w
Protein
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
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
-