Download MendeleyStructural Basis of Main Proteases of Coronavirus Bound to Drug Candidate PF-07304814
Li, J., Lin, C., Zhou, X., Zhong, F., Zeng, P., McCormick, P.J., Jiang, H., Zhang, J.(2022) J Mol Biol 434: 167706
7WQH
Crystal structure of HCoV-NL63 main protease with PF07304814
- PDB DOI: https://doi.org/10.2210/pdb7WQH/pdb
- Classification: VIRAL PROTEIN/INHIBITOR
- Organism(s): Human coronavirus NL63
- Expression System: Escherichia coli BL21
- Mutation(s): No
- Deposited: 2022-01-25 Released: 2022-08-24
- Funding Organization(s): Not funded
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.32 ?
- R-Value Free: 0.265
- R-Value Work: 0.204
- R-Value Observed: 0.209
Starting Model: experimental
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This is version 1.1 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 | 299 | Human coronavirus NL63 | Mutation(s): 0 Gene Names: rep, 1a-1b EC: 3.4.22 |  | |
UniProt | |||||
Find proteins for P0C6X5 (Human coronavirus NL63) Explore P0C6X5 Go to UniProtKB: P0C6X5 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0C6X5 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 80I (Subject of Investigation/LOI) Query on 80I | C [auth A], D [auth B] | [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate C24 H33 N4 O9 P FQKALOFOWPDTED-WBAXXEDZSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.32 ?
- R-Value Free: 0.265
- R-Value Work: 0.204
- R-Value Observed: 0.209
- Space Group: P 1 21 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 63.094 | ¦Á = 90 |
| b = 82.794 | ¦Â = 109.001 |
| c = 64.423 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| XDS | data scaling |
| PHENIX | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2022-08-24 Deposition Author(s): Zhong, F.L., Zhou, X.L., Lin, C., Zeng, P., Li, J., Zhang, J.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Not funded | -- |
Revision History (Full details and data files)
- Version 1.0: 2022-08-24
Type: Initial release - Version 1.1: 2023-11-29
Changes: Data collection, Refinement description
