Download MendeleyCrystal structure of the SARS-CoV-2 (COVID-19) main protease (Mpro) in complex with inhibitor Jun89-3-C1
Lewandowski, E.M., Butler, S.G., Hu, Y., Tan, H., Wang, J., Chen, Y.To be published.
8FTL
Crystal structure of the SARS-CoV-2 (COVID-19) main protease (Mpro) in complex with inhibitor Jun89-3-C1
- PDB DOI: https://doi.org/10.2210/pdb8FTL/pdb
- Classification: VIRAL PROTEIN
- Organism(s): Severe acute respiratory syndrome coronavirus 2
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2023-01-12 Released: 2024-01-17
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.08 ?
- R-Value Free: 0.259
- R-Value Work: 0.203
- R-Value Observed: 0.206
Starting Model: experimental
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This is version 1.1 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 |
| 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 | |
| 5ZF (Subject of Investigation/LOI) Query on 5ZF | C [auth A], D [auth B] | N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide C29 H26 Cl N3 O2 XQECDPKLDAEYEC-RBTNQOKQSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.08 ?
- R-Value Free: 0.259
- R-Value Work: 0.203
- R-Value Observed: 0.206
- Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 45.365 | ¦Á = 90 |
| b = 53.725 | ¦Â = 101.38 |
| c = 113.799 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| HKL-2000 | data reduction |
| PDB_EXTRACT | data extraction |
| HKL-2000 | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2024-01-17 Deposition Author(s): Lewandowski, E.M., Butler, S.G., Hu, Y., Tan, H., Wang, J., Chen, Y.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | AI158775 |
Revision History (Full details and data files)
- Version 1.0: 2024-01-17
Type: Initial release - Version 1.1: 2024-11-13
Changes: Structure summary
