PDB Entry (1ci9) |
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PDB ID: 1ci9 | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11847270 | DOI: 10.1110/ps.33002 | |
Protein |
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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 |
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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 |
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