Download MendeleyLigand screen against SARS-CoV-2 NSP3 macrodomain
Correy, G.J., Fraser, J.S.To be published.
7IJ9 | pdb_00007ij9
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826033
- PDB DOI: https://doi.org/10.2210/pdb7IJ9/pdb
- Deposition Group: G_1002350 (changed state) ExploreG_1002350
- Classification: VIRAL PROTEIN
- Organism(s): Severe acute respiratory syndrome coronavirus 2
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2025-07-22 Released: 2025-09-17
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID), National Institutes of Health/Office of the Director
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.00 Å
- R-Value Free: 0.173 (Depositor), 0.177 (DCC)
- R-Value Work: 0.159 (Depositor), 0.166 (DCC)
- R-Value Observed: 0.159 (Depositor)
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 |
| Non-structural protein 3 | 169 | Severe acute respiratory syndrome coronavirus 2 | Mutation(s): 0 Gene Names: rep, 1a-1b EC: 3.4.22 |  | |
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 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| A1CJ5 (Subject of Investigation/LOI) Query on A1CJ5 | D [auth A] | (3R)-3-(3-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid C16 H13 F N4 O3 ISYNGVNWWXQOBD-GFCCVEGCSA-N |  | ||
| DMS Query on DMS | C [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.00 Å
- R-Value Free: 0.173 (Depositor), 0.177 (DCC)
- R-Value Work: 0.159 (Depositor), 0.166 (DCC)
- R-Value Observed: 0.159 (Depositor)
Space Group: P 43
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 88.53 | α = 90 |
| b = 88.53 | β = 90 |
| c = 39.188 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| Aimless | data scaling |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-09-17 Deposition Author(s): Correy, G.J., Fraser, J.S.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | U19AI171110 |
| National Institutes of Health/Office of the Director | United States | AY1AX000035 |
Revision History (Full details and data files)
- Version 1.0: 2025-09-17
Type: Initial release
