Download MendeleyCrystal structure of SARS main protease in complex with Bofutrelvir
Lin, C., Wang, W.W., Zhang, J., Li, J.To be published.
8Y4E
Crystal structure of SARS main protease in complex with Bofutrelvir
- PDB DOI: https://doi.org/10.2210/pdb8Y4E/pdb
- Classification: VIRAL PROTEIN
- Organism(s): Severe acute respiratory syndrome-related coronavirus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2024-01-30 Released: 2025-01-08
- Funding Organization(s): Not funded
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.04 Å
- R-Value Free: 0.274
- R-Value Work: 0.238
- R-Value Observed: 0.240
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 |
| 3C-like proteinase nsp5 | 298 | Severe acute respiratory syndrome-related coronavirus | Mutation(s): 0 Gene Names: 1a EC: 3.4.22.69 |  | |
UniProt | |||||
Find proteins for P0C6U8 (Severe acute respiratory syndrome coronavirus) Explore P0C6U8 Go to UniProtKB: P0C6U8 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0C6U8 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| FHR (Subject of Investigation/LOI) Query on FHR | C [auth A], D [auth B] | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide C25 H32 N4 O4 HPKJGHVHQWJOOT-ZJOUEHCJSA-N |  | ||
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_002347 (FHR) Query on PRD_002347 | C [auth A], D [auth B] | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.04 Å
- R-Value Free: 0.274
- R-Value Work: 0.238
- R-Value Observed: 0.240
- Space Group: P 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 55.008 | α = 91.952 |
| b = 59.787 | β = 102.776 |
| c = 67.836 | γ = 108.403 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PHENIX | refinement |
| XDS | data reduction |
| XDS | data scaling |
| PHENIX | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-01-08 Deposition Author(s): Lin, C., Wang, W.W., Zhang, J., Li, J.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Not funded | -- |
Revision History (Full details and data files)
- Version 1.0: 2025-01-08
Type: Initial release
