PDB Entry (2ax1) |
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PDB ID: 2ax1 | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16451069 | DOI: 10.1021/jm050859x | |
Protein |
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Protein Name: Genome polyprotein | |
Uniprot ID/ACC: P26663 (POLG_HCVBK) | Organism: Hepatitis C virus genotype 1b (isolate BK) (HCV) |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: N-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide | ||
Canonical SMILES: Clc1ccc(\C=C2/SC(=S)N(NS(=O)(=O)c3cccs3)C2=O)cc1Cl | ||
Standard InChI: InChI=1S/C14H8Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-7,17H/b11-7- | ||
HET Code: 5EE | PubChem: 11712094 | |
DrugBank: - | ChEMBL: CHEMBL201550 | |
Molecular Formula: C14H8Cl2N2O3S4 | Mol. Weight: 449.8795 | logP: 4.1496 |
HBD: 1 | HBA: 6 | |
#Rotatable Bonds: 4 | TPSA: 66.48 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 366 | A | 52.82 | 15.2 | Vinyl Carbonyl |
Binding Affinity |
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