Download MendeleyExploring Possible Drug-Resistant Variants of SARS-CoV-2 Main Protease (Mpro) with Noncovalent Preclinical Candidate, Mpro61
Kenneson, J.R., Papini, C., Tang, S., Huynh, K., Zhang, C.H., Jorgensen, W.L., Anderson, K.S.(2025) ACS Bio Med Chem Au
9BO7
Crystal Structure of L50F SARS-CoV-2 Main Protease in Complex with Nirmatrelvir
- PDB DOI: https://doi.org/10.2210/pdb9BO7/pdb
- Classification: VIRAL PROTEIN
- Organism(s): Severe acute respiratory syndrome coronavirus 2
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2024-05-03 Released: 2025-02-12
- Funding Organization(s): National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS), Department of Energy (DOE, United States), Other government
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.54 ?
- R-Value Free: 0.224 (Depositor), 0.225 (DCC)
- R-Value Work: 0.189 (Depositor), 0.189 (DCC)
- R-Value Observed: 0.191 (Depositor)
Starting Model: experimental
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This is version 1.0 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| 3C-like proteinase nsp5 | 306 | Severe acute respiratory syndrome coronavirus 2 | Mutation(s): 0 Gene Names: rep, 1a-1b EC: 3.4.22.69 |  | |
UniProt | |||||
Find proteins for P0DTD1 (Severe acute respiratory syndrome coronavirus 2) Explore P0DTD1 Go to UniProtKB: P0DTD1 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0DTD1 | ||||
Sequence AnnotationsExpand | |||||
| |||||
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 A] | (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: 1.54 ?
- R-Value Free: 0.224 (Depositor), 0.225 (DCC)
- R-Value Work: 0.189 (Depositor), 0.189 (DCC)
- R-Value Observed: 0.191 (Depositor)
Space Group: P 21 21 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 45.497 | ¦Á = 90 |
| b = 64.164 | ¦Â = 90 |
| c = 105.49 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| Aimless | data scaling |
| PHENIX | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-02-12 Deposition Author(s): Papini, C., Kenneson, J., Anderson, K.S.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) | United States | P30 GM133893 |
| Department of Energy (DOE, United States) | United States | KP1607011 |
| Other government | DE-SC0012704 |
Revision History (Full details and data files)
- Version 1.0: 2025-02-12
Type: Initial release
