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Benz, L.S., Wollenhaupt, J., Jirgensons, A., Miletic, T., Mueller, U., Weiss, M.S.To be published.
9RGF | pdb_00009rgf
Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS41783 from ECBL
- PDB DOI: https://doi.org/10.2210/pdb9RGF/pdb
- Classification: VIRAL PROTEIN
- Organism(s): Zika virus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2025-06-06 Released: 2025-10-29
- Funding Organization(s): German Research Foundation (DFG)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.216 (Depositor), 0.217 (DCC)
- R-Value Work: 0.181 (Depositor), 0.182 (DCC)
- R-Value Observed: 0.182 (Depositor)
Starting Model: experimental
View more details
wwPDB Validation 3D Report Full Report
This is version 1.0 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 |
| Serine protease subunit NS2B | 53 | Zika virus | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for Q32ZE1 (Zika virus) Explore Q32ZE1 Go to UniProtKB: Q32ZE1 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q32ZE1 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Genome polyprotein | 176 | Zika virus | Mutation(s): 2 |  | |
UniProt | |||||
Find proteins for Q32ZE1 (Zika virus) Explore Q32ZE1 Go to UniProtKB: Q32ZE1 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q32ZE1 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| A1JF3 (Subject of Investigation/LOI) Query on A1JF3 | E [auth D] | ~{N}-[(2~{S})-2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)propyl]-5-methyl-furan-2-carboxamide C16 H20 N2 O2 S XOVXAOJJTXHVTL-NSHDSACASA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.216 (Depositor), 0.217 (DCC)
- R-Value Work: 0.181 (Depositor), 0.182 (DCC)
- R-Value Observed: 0.182 (Depositor)
Space Group: P 43 21 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 60.55 | α = 90 |
| b = 60.55 | β = 90 |
| c = 214.88 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| XDS | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-10-29 Deposition Author(s): Benz, L.S., Wollenhaupt, J., Jirgensons, A., Miletic, T., Mueller, U., Weiss, M.S.
| Funding Organization | Location | Grant Number |
|---|---|---|
| German Research Foundation (DFG) | Germany | FE2166/1-1 |
Revision History (Full details and data files)
- Version 1.0: 2025-10-29
Type: Initial release
