2ZJO

Crystal structure of hepatitis C virus NS3 helicase with a novel inhibitor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.50 Å
  • R-Value Free: 0.287 
  • R-Value Work: 0.230 
  • R-Value Observed: 0.230 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Structure-Based Discovery of Triphenylmethane Derivatives as Novel Inhibitors of Hepatitis C Virus Helicase

Liaw, S.H.Chen, S.J.Hu, C.Y.Chi, W.K.Chu, I.D.Hwang, L.H.Chern, J.W.Chen, D.S.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Genome polyprotein482Hepatitis C virus (isolate Taiwan)Mutation(s): 0 
EC: 3.4.21.98
UniProt
Find proteins for P29846 (Hepatitis C virus genotype 1b (isolate Taiwan))
Explore P29846 
Go to UniProtKB:  P29846
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP29846
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
BHT
Query on BHT

Download Ideal Coordinates CCD File 
B [auth A]N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM
C37 H30 N3 O9 S3
QEJOESQJOWWNSS-UHFFFAOYSA-O
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.50 Å
  • R-Value Free: 0.287 
  • R-Value Work: 0.230 
  • R-Value Observed: 0.230 
  • Space Group: P 31 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 92.063α = 90
b = 92.063β = 90
c = 104.71γ = 120
Software Package:
Software NamePurpose
AMoREphasing
CNSrefinement
DENZOdata reduction
SCALEPACKdata scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2009-03-10
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2023-11-01
    Changes: Data collection, Database references, Derived calculations, Refinement description