Download MendeleyCrystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with nirmatrelvir
El Kilani, H., Hilgenfeld, R.To be published.
8C9U
Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with nirmatrelvir
- PDB DOI: https://doi.org/10.2210/pdb8C9U/pdb
- Classification: ANTIVIRAL PROTEIN
- Organism(s): Severe acute respiratory syndrome coronavirus 2
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2023-01-23 Released: 2024-08-07
- Funding Organization(s): European Commission
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.75 ?
- R-Value Free: 0.210
- R-Value Work: 0.188
Starting Model: other
View more details
This is version 2.1 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 |
| Non-structural protein 11 | A [auth AAA] | 305 | Severe acute respiratory syndrome coronavirus 2 | Mutation(s): 1 |  |
UniProt | |||||
Find proteins for P0DTC1 (Severe acute respiratory syndrome coronavirus 2) Explore P0DTC1 Go to UniProtKB: P0DTC1 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0DTC1 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 4WI (Subject of Investigation/LOI) Query on 4WI | B [auth AAA] | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide C23 H34 F3 N5 O4 WDVIRQQKRMIXGS-XIFHJVQQSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.75 ?
- R-Value Free: 0.210
- R-Value Work: 0.188
- Space Group: P 21 21 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 45.213 | ¦Á = 90 |
| b = 64.476 | ¦Â = 90 |
| c = 105.301 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| XDS | data reduction |
| Aimless | data scaling |
| MOLREP | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2024-08-07 Deposition Author(s): El Kilani, H., Hilgenfeld, R.
| Funding Organization | Location | Grant Number |
|---|---|---|
| European Commission | European Union | -- |
Revision History (Full details and data files)
- Version 1.0: 2024-08-07
Type: Initial release - Version 2.0: 2024-09-18
Changes: Atomic model, Data collection, Derived calculations - Version 2.1: 2024-11-06
Changes: Structure summary
