PDB Entry (1xlu) |
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PDB ID: 1xlu | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 15667209 | DOI: 10.1021/bi048238d | |
Protein |
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Protein Name: Cholinesterase | |
Uniprot ID/ACC: P06276 (CHLE_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: BCHE | Gene ID: 590 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Diisopropyl fluorophosphate | ||
Canonical SMILES: CC(C)OP(F)(=O)OC(C)C | ||
Standard InChI: InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 | ||
HET Code: ISP | PubChem: 5936 | |
DrugBank: DB00677 | ChEMBL: CHEMBL1025 | |
Molecular Formula: C6H14FO3P | Mol. Weight: 184.06645 | logP: 2.914 |
HBD: 0 | HBA: 3 | |
#Rotatable Bonds: 4 | TPSA: 35.53 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Phosphorylation | SER 198 | A | 10.2 | - | Phosphonohalogenate |
Binding Affinity |
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