PDB Entry (2wif) |
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PDB ID: 2wif | Resolution: 2.25 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19368529 | DOI: 10.1042/BJ20090091 | |
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: TA1 | ||
Canonical SMILES: CCO[P@@](=O)(C#N)N(CC)CC | ||
Standard InChI: InChI=1S/C7H15N2O2P/c1-4-9(5-2)12(10,7-8)11-6-3/h4-6H2,1-3H3/t12-/m0/s1 | ||
HET Code: TN6 | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C7H15N2O2P | Mol. Weight: 190.08711 | logP: 2.03888 |
HBD: 0 | HBA: 3 | |
#Rotatable Bonds: 5 | TPSA: 53.33 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Phosphorylation | SER 198 | A | 10.97 | - | Phosphoramidocyanidate |
Binding Affinity |
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