7I45 | pdb_00007i45

Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with ASAP-0036599-001 (A71EV2A-x4669)

PDB DOI: https://doi.org/10.2210/pdb7I45/pdb
Deposition Group: G_1002344 (changed state) ExploreG_1002344

Classification: VIRAL PROTEIN
Organism(s): Coxsackievirus A16
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2025-03-12 Released: 2025-04-02
Deposition Author(s): Lithgo, R.M., Fairhead, M., Koekemoer, L., Balcomb, B.H., Capkin, E., Chandran, A.V., Golding, M., Godoy, A.S., Aschenbrenner, J.C., Marples, P.G., Ni, X., Thompson, W., Tomlinson, C.W.E., Wild, C., Winokan, M., Xavier, M.-A.E., Kenton, N., Tucker, J., DiPoto, M., Lee, A., Fearon, D., von Delft, F.
Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.39 Å
R-Value Free:
0.200 (Depositor), 0.194 (DCC)
R-Value Work:
0.182 (Depositor), 0.175 (DCC)
R-Value Observed:
0.182 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Group deposition of Coxsackievirus A16 (G-10) 2A protease in complex with inhibitors from the ASAP AViDD centre

Lithgo, R.M., Fairhead, M., Koekemoer, L., Balcomb, B.H., Capkin, E., Chandran, A.V., Golding, M., Godoy, A.S., Aschenbrenner, J.C., Marples, P.G., Ni, X., Thompson, W., Tomlinson, C.W.E., Wild, C., Winokan, M., Xavier, M.-A.E., Kenton, N., Tucker, J., DiPoto, M., Lee, A., Fearon, D., von Delft, F.

To be published.

Macromolecule Content

Total Structure Weight: 33.08 kDa
Atom Count: 2,522
Modelled Residue Count: 278
Deposited Residue Count: 288
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Protease 2A	A, B [auth C]	144	Coxsackievirus A16	Mutation(s): 0 EC: 3.4.22.29
UniProt
Find proteins for Q65900 (Coxsackievirus A16 (strain G-10)) Explore Q65900 Go to UniProtKB: Q65900
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q65900
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
A1B2J (Subject of Investigation/LOI) Query on A1B2J Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain G [auth C] MOL2 format, chain C [auth A] MOL2 format, chain G [auth C] mmCIF format, chain C [auth A] mmCIF format, chain G [auth C]	C [auth A], G [auth C]	(3S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-3-carboxamide C₁₆ H₁₉ Cl N₂ O₄ JLLIPNXJKWLVDW-JTQLQIEISA-N		Interactions Focus chain C [auth A] Focus chain G [auth C] Interactions & Density Focus chain C [auth A] Focus chain G [auth C]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain H [auth C] MOL2 format, chain H [auth C] mmCIF format, chain H [auth C]	H [auth C]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain H [auth C] Interactions & Density Focus chain H [auth C]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain I [auth C] SDF format, chain K [auth C] SDF format, chain L [auth C] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain I [auth C] MOL2 format, chain K [auth C] MOL2 format, chain L [auth C] mmCIF format, chain E [auth A] mmCIF format, chain F [auth A] mmCIF format, chain I [auth C] mmCIF format, chain K [auth C] mmCIF format, chain L [auth C]	E [auth A], F [auth A], I [auth C], K [auth C], L [auth C]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain I [auth C] Focus chain K [auth C] Focus chain L [auth C] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain I [auth C] Focus chain K [auth C] Focus chain L [auth C]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain J [auth C] MOL2 format, chain D [auth A] MOL2 format, chain J [auth C] mmCIF format, chain D [auth A] mmCIF format, chain J [auth C]	D [auth A], J [auth C]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain J [auth C] Interactions & Density Focus chain D [auth A] Focus chain J [auth C]