Download MendeleyIdentification of Novel Allosteric Inhibitors of Hepatitis C Virus Ns5B Polymerase Thumb Domain (Site II) by Structure-Based Design
Di Francesco, M.E., Di Marco, S., Summa, V.To be published.
2WRM
Identification of Novel Allosteric Inhibitors of Hepatitis C Virus NS5B Polymerase Thumb Domain (Site II) by Structure-Based Design
- PDB DOI: https://doi.org/10.2210/pdb2WRM/pdb
- Classification: TRANSFERASE
- Organism(s): Hepacivirus hominis
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2009-09-01 Released: 2010-09-22
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.95 Å
- R-Value Free: 0.244
- R-Value Work: 0.189
- R-Value Observed: 0.191
This is version 1.3 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| RNA-DIRECTED RNA POLYMERASE | 536 | Hepacivirus hominis | Mutation(s): 0 EC: 2.7.7.48 |  | |
UniProt | |||||
Find proteins for P26663 (Hepatitis C virus genotype 1b (isolate BK)) Explore P26663 Go to UniProtKB: P26663 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P26663 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| QQ3 Query on QQ3 | B [auth A], C [auth A], D [auth A] | (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-2-YL)HEXANOIC ACID C18 H18 N2 O4 AZYBNXOGXCANBA-LLVKDONJSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.95 Å
- R-Value Free: 0.244
- R-Value Work: 0.189
- R-Value Observed: 0.191
- Space Group: P 21 21 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 66.764 | α = 90 |
| b = 96.175 | β = 90 |
| c = 95.683 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| DENZO | data reduction |
| SCALEPACK | data scaling |
| AMoRE | phasing |
Entry History
Deposition Data
- Released Date: 2010-09-22 Deposition Author(s): Di Marco, S.
Revision History (Full details and data files)
- Version 1.0: 2010-09-22
Type: Initial release - Version 1.1: 2011-05-08
Changes: Version format compliance - Version 1.2: 2011-07-13
Changes: Version format compliance - Version 1.3: 2023-12-20
Changes: Data collection, Database references, Derived calculations, Other, Refinement description
