Download MendeleyA taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
Mesecar, A.D.To be published.
6W79
Structure of SARS-CoV main protease bound to potent broad-spectrum non-covalent inhibitor X77
- PDB DOI: https://doi.org/10.2210/pdb6W79/pdb
- Classification: VIRAL PROTEIN/INHIBITOR
- Organism(s): Severe acute respiratory syndrome coronavirus 2
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2020-03-18 Released: 2020-08-26
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.46 ?
- R-Value Free: 0.177
- R-Value Work: 0.156
- R-Value Observed: 0.157
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 |
| Main protease | 306 | Severe acute respiratory syndrome coronavirus 2 | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for P0C6X7 (Severe acute respiratory syndrome coronavirus) Explore P0C6X7 Go to UniProtKB: P0C6X7 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0C6X7 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| X77 (Subject of Investigation/LOI) Query on X77 | C [auth A] | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide C27 H33 N5 O2 MUNFBYOTGGMQOS-XMMPIXPASA-N |  | ||
| MES Query on MES | D [auth A], E [auth A] | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID C6 H13 N O4 S SXGZJKUKBWWHRA-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | B [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.46 ?
- R-Value Free: 0.177
- R-Value Work: 0.156
- R-Value Observed: 0.157
- Space Group: C 1 2 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 108.881 | ¦Á = 90 |
| b = 81.26 | ¦Â = 104.231 |
| c = 53.455 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| HKL-2000 | data reduction |
| SCALEPACK | data scaling |
| PHENIX | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2020-08-26 Deposition Author(s): Mesecar, A.D., StJohn, S., Center for Structural Genomics of Infectious Diseases (CSGID)
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | HHSN272201700060C |
Revision History (Full details and data files)
- Version 1.0: 2020-08-26
Type: Initial release - Version 1.1: 2023-10-18
Changes: Data collection, Database references, Refinement description
