Download MendeleyStructural Analysis of Inhibitor Binding to Enterovirus-D68 3C Protease
Azzolino, V.N., Shaqra, A.M., Ali, A., Yilmaz, N.K., Schiffer, C.A.(2025) Viruses
8W3C
Crystal Structure of Enterovirus 68 3C Protease with AG7088 at 1.97 Angstroms
- PDB DOI: https://doi.org/10.2210/pdb8W3C/pdb
- Classification: VIRAL PROTEIN,HYDROLASE/INHIBITOR
- Organism(s): enterovirus D68
- Expression System: Escherichia coli 'BL21-Gold(DE3)pLysS AG
- Mutation(s): No
- Deposited: 2024-02-22 Released: 2025-01-15
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.97 Å
- R-Value Free: 0.231
- R-Value Work: 0.208
- R-Value Observed: 0.210
Starting Model: experimental
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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 |
| Peptidase C3 | 190 | enterovirus D68 | Mutation(s): 0 EC: 3.4.22.29 (PDB Primary Data), 3.6.1.15 (PDB Primary Data), 3.4.22.28 (PDB Primary Data), 2.7.7.48 (PDB Primary Data) |  | |
UniProt | |||||
Find proteins for A1E4A3 (Human enterovirus D68) Explore A1E4A3 Go to UniProtKB: A1E4A3 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A1E4A3 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| AG7 (Subject of Investigation/LOI) Query on AG7 | B [auth A] | 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER C31 H41 F N4 O7 LMIUALQNZXJHOG-IFILWLFVSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.97 Å
- R-Value Free: 0.231
- R-Value Work: 0.208
- R-Value Observed: 0.210
- Space Group: P 31 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 56.431 | α = 90 |
| b = 56.431 | β = 90 |
| c = 170.482 | γ = 120 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PHENIX | phasing |
| Coot | model building |
| XDS | data reduction |
| XDS | data scaling |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-01-15 Deposition Author(s): Azzolino, V.N., Shaqra, A.M., Schiffer, C.A.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | 1F30AI181515-01 |
Revision History (Full details and data files)
- Version 1.0: 2025-01-15
Type: Initial release
