Download MendeleyCrystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with 13b-K
El Kilani, H., Hilgenfeld, R.To be published.
8C9Q
Crystal structure of SARS-CoV-2 Mpro-Q189K mutant in complex with 13b-K
- PDB DOI: https://doi.org/10.2210/pdb8C9Q/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: 1.86 Å
- R-Value Free: 0.266
- R-Value Work: 0.219
Starting Model: experimental
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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 |
| Non-structural protein 11 | A [auth AAA], B [auth BBB] | 303 | 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 | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| O6K (Subject of Investigation/LOI) Query on O6K | C [auth AAA], D [auth BBB] | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate C31 H41 N5 O7 FRACPXUHUTXLCX-BELIEFIBSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.86 Å
- R-Value Free: 0.266
- R-Value Work: 0.219
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 45.671 | α = 90 |
| b = 63.897 | β = 90.757 |
| c = 103.519 | γ = 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
