PDB Entry (2ax1)
PDB ID: 2ax1 Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16451069 DOI: 10.1021/jm050859x
Protein
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
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
-