Download MendeleyDesign of enterovirus D68 capsid inhibitors with in vivo antiviral efficacy
Li, K., Rudy, M.J., Klose, T., Tan, H., Wu, X., Anderson, J.S., Yu, W., Jadhav, P., Zhang, Q., Clarke, P., Kuhn, R.J., Tyler, K.L., Wang, J.To be published.
9B1A | pdb_00009b1a
EV-D68 in complex with inhibitor Jun11-69-5
- PDB DOI: https://doi.org/10.2210/pdb9B1A/pdb
- EM Map EMD-44072: EMDB EMDataResource
- Classification: VIRAL PROTEIN
- Organism(s): enterovirus D68
- Mutation(s): No
- Deposited: 2024-03-13 Released: 2025-03-19
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)
Experimental Data Snapshot
- Method: ELECTRON MICROSCOPY
- Resolution: 2.30 Å
- Aggregation State: PARTICLE
- Reconstruction Method: SINGLE PARTICLE
Starting Model: experimental
View more details
wwPDB Validation 3D Report Full Report
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 |
| Capsid protein VP1 | 309 | 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 A0A097BW12 (Human enterovirus D68) Explore A0A097BW12 Go to UniProtKB: A0A097BW12 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A0A097BW12 | ||||
Sequence AnnotationsExpand | |||||
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Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| viral protein 3 | 247 | enterovirus D68 | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for A0A097BW12 (Human enterovirus D68) Explore A0A097BW12 Go to UniProtKB: A0A097BW12 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A0A097BW12 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 3 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| viral protein 2 | 248 | enterovirus D68 | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for A0A0A7X639 (Human enterovirus D68) Explore A0A0A7X639 Go to UniProtKB: A0A0A7X639 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A0A0A7X639 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 4 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Capsid protein VP4 | 69 | enterovirus D68 | Mutation(s): 0 |  | |
UniProt | |||||
Find proteins for Q68T42 (Human enterovirus D68) Explore Q68T42 Go to UniProtKB: Q68T42 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q68T42 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| A1AIF (Subject of Investigation/LOI) Query on A1AIF | E [auth A] | (5M)-5-{8-[({4-[(propan-2-yl)oxy]phenyl}methyl)amino]quinolin-4-yl}pyridine-2-carbonitrile C25 H22 N4 O XKGFZUSEGLYHKC-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: ELECTRON MICROSCOPY
- Resolution: 2.30 Å
- Aggregation State: PARTICLE
- Reconstruction Method: SINGLE PARTICLE
| Task | Software Package | Version |
|---|---|---|
| MODEL REFINEMENT | PHENIX | |
| RECONSTRUCTION | cryoSPARC |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-03-19 Deposition Author(s): Klose, T., Kuhn, R.J., Jun, W.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | AI157046 |
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | AI147325 |
Revision History (Full details and data files)
- Version 1.0: 2025-03-19
Type: Initial release - Version 1.1: 2025-03-26
Changes: Data collection, Other, Structure summary
