Download MendeleyDesign of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
Matthew, A.N., Schiffer, C.A.To be published.
6DIU
Crystal structure of HCV NS3/4A protease in complex with P4-3(AJ-74)
- PDB DOI: https://doi.org/10.2210/pdb6DIU/pdb
- Classification: HYDROLASE/HYDROLASE Inhibitor
- Organism(s): Hepacivirus hominis
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2018-05-23 Released: 2019-07-31
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID), National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.87 Å
- R-Value Free: 0.233
- R-Value Work: 0.182
- R-Value Observed: 0.185
Starting Model: experimental
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This is version 1.2 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 |
| NS3 protease | 199 | Hepacivirus hominis | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for A0A0B4WYC6 (Hepacivirus hominis) Explore A0A0B4WYC6 Go to UniProtKB: A0A0B4WYC6 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A0A0B4WYC6 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| GKM (Subject of Investigation/LOI) Query on GKM | G [auth A] | 1-methylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate C39 H52 N6 O9 S BFDKJVNQRNACCV-VDSHMUBGSA-N |  | ||
| SO4 Query on SO4 | C [auth A], D [auth A], E [auth A], F [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| GOL Query on GOL | H [auth A], I [auth A], J [auth A], K [auth A], L [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | B [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.87 Å
- R-Value Free: 0.233
- R-Value Work: 0.182
- R-Value Observed: 0.185
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 55.085 | α = 90 |
| b = 59.633 | β = 90 |
| c = 58.462 | γ = 90 |
| Software Name | Purpose |
|---|---|
| HKL-3000 | data scaling |
| PHASER | phasing |
| PHENIX | refinement |
| Coot | model building |
Entry History & Funding Information
Deposition Data
- Released Date: 2019-07-31 Deposition Author(s): Matthew, A.N., Schiffer, C.A.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | R01 AI085051 |
| National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) | United States | F31 GM119345 |
Revision History (Full details and data files)
- Version 1.0: 2019-07-31
Type: Initial release - Version 1.1: 2019-12-18
Changes: Author supporting evidence - Version 1.2: 2023-10-11
Changes: Data collection, Database references, Refinement description
