PDB Entry (1ci9)
PDB ID: 1ci9 Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11847270 DOI: 10.1110/ps.33002
Protein
Protein Name: Esterase EstB
Uniprot ID/ACC: Q9KX40 (ESTB_BURGA) Organism: Burkholderia gladioli (Pseudomonas marginata) (Phytomonas marginata)
Gene Symbol: estB Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   DIISOPROPYL PHOSPHATE
Canonical SMILES:   CC(C)OP(O)(=O)OC(C)C
Standard InChI:   InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)
HET Code:   DFP PubChem:   74162
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H15O4P Mol. Weight:   182.0708 logP:   1.9368
HBD:   1 HBA:   3
#Rotatable Bonds:   4 TPSA:   55.76
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 75 A 12.56 - Phosphate
Binding Affinity
-