7HIK

Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742)

PDB DOI: https://doi.org/10.2210/pdb7HIK/pdb
Deposition Group: G_1002309 (changed state) ExploreG_1002309

Classification: VIRAL PROTEIN
Organism(s): Chikungunya virus
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2024-10-02 Released: 2024-10-16
Deposition Author(s): Aschenbrenner, J.C., Fairhead, M., Godoy, A.S., Balcomb, B.H., Capkin, E., Chandran, A.V., Golding, M., Koekemoer, L., Lithgo, R.M., Marples, P.G., Ni, X., Thompson, W., Tomlinson, C.W.E., Wild, C., Winokan, M., Xavier, M.-A.E., 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: 1.51 Å
R-Value Free: 0.223
R-Value Work: 0.188
R-Value Observed: 0.189

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain

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

To be published.

Macromolecule Content

Total Structure Weight: 74.08 kDa
Atom Count: 5,816
Modelled Residue Count: 648
Deposited Residue Count: 652
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Non-structural protein 3	A, B, C, D	163	Chikungunya virus	Mutation(s): 0 EC: 3.1.3.84
UniProt
Find proteins for Q8JUX6 (Chikungunya virus (strain S27-African prototype)) Explore Q8JUX6 Go to UniProtKB: Q8JUX6
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q8JUX6
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 6 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
MPB (Subject of Investigation/LOI) Query on MPB Download Ideal Coordinates CCD File SDF format, chain IA [auth D] SDF format, chain N [auth A] SDF format, chain T [auth B] MOL2 format, chain IA [auth D] MOL2 format, chain N [auth A] MOL2 format, chain T [auth B] mmCIF format, chain IA [auth D] mmCIF format, chain N [auth A] mmCIF format, chain T [auth B]	IA [auth D], N [auth A], T [auth B]	4-HYDROXY-BENZOIC ACID METHYL ESTER C₈ H₈ O₃ LXCFILQKKLGQFO-UHFFFAOYSA-N		Interactions Focus chain IA [auth D] Focus chain N [auth A] Focus chain T [auth B] Interactions & Density Focus chain IA [auth D] Focus chain N [auth A] Focus chain T [auth B]
W3S (Subject of Investigation/LOI) Query on W3S Download Ideal Coordinates CCD File SDF format, chain BA [auth C] SDF format, chain JA [auth D] SDF format, chain M [auth A] SDF format, chain U [auth B] MOL2 format, chain BA [auth C] MOL2 format, chain JA [auth D] MOL2 format, chain M [auth A] MOL2 format, chain U [auth B] mmCIF format, chain BA [auth C] mmCIF format, chain JA [auth D] mmCIF format, chain M [auth A] mmCIF format, chain U [auth B]	BA [auth C], JA [auth D], M [auth A], U [auth B]	[1,2,4]triazolo[4,3-a]pyridin-3-amine C₆ H₆ N₄ NCZQAIFOXJOCFI-UHFFFAOYSA-N		Interactions Focus chain BA [auth C] Focus chain JA [auth D] Focus chain M [auth A] Focus chain U [auth B] Interactions & Density Focus chain BA [auth C] Focus chain JA [auth D] Focus chain M [auth A] Focus chain U [auth B]
TRS Query on TRS Download Ideal Coordinates CCD File SDF format, chain CA [auth D] SDF format, chain G [auth A] MOL2 format, chain CA [auth D] MOL2 format, chain G [auth A] mmCIF format, chain CA [auth D] mmCIF format, chain G [auth A]	CA [auth D], G [auth A]	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C₄ H₁₂ N O₃ LENZDBCJOHFCAS-UHFFFAOYSA-O		Interactions Focus chain CA [auth D] Focus chain G [auth A] Interactions & Density Focus chain CA [auth D] Focus chain G [auth A]
XJV (Subject of Investigation/LOI) Query on XJV Download Ideal Coordinates CCD File SDF format, chain HA [auth D] SDF format, chain L [auth A] SDF format, chain Q [auth B] MOL2 format, chain HA [auth D] MOL2 format, chain L [auth A] MOL2 format, chain Q [auth B] mmCIF format, chain HA [auth D] mmCIF format, chain L [auth A] mmCIF format, chain Q [auth B]	HA [auth D], L [auth A], Q [auth B]	imidazolidin-2-one C₃ H₆ N₂ O YAMHXTCMCPHKLN-UHFFFAOYSA-N		Interactions Focus chain HA [auth D] Focus chain L [auth A] Focus chain Q [auth B] Interactions & Density Focus chain HA [auth D] Focus chain L [auth A] Focus chain Q [auth B]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain AA [auth C] SDF format, chain DA [auth D] SDF format, chain E [auth A] SDF format, chain EA [auth D] SDF format, chain F [auth A] SDF format, chain FA [auth D] SDF format, chain H [auth A] SDF format, chain I [auth A] SDF format, chain O [auth A] SDF format, chain P [auth A] SDF format, chain R [auth B] SDF format, chain V [auth C] SDF format, chain Y [auth C] SDF format, chain Z [auth C] MOL2 format, chain AA [auth C] MOL2 format, chain DA [auth D] MOL2 format, chain E [auth A] MOL2 format, chain EA [auth D] MOL2 format, chain F [auth A] MOL2 format, chain FA [auth D] MOL2 format, chain H [auth A] MOL2 format, chain I [auth A] MOL2 format, chain O [auth A] MOL2 format, chain P [auth A] MOL2 format, chain R [auth B] MOL2 format, chain V [auth C] MOL2 format, chain Y [auth C] MOL2 format, chain Z [auth C] mmCIF format, chain AA [auth C] mmCIF format, chain DA [auth D] mmCIF format, chain E [auth A] mmCIF format, chain EA [auth D] mmCIF format, chain F [auth A] mmCIF format, chain FA [auth D] mmCIF format, chain H [auth A] mmCIF format, chain I [auth A] mmCIF format, chain O [auth A] mmCIF format, chain P [auth A] mmCIF format, chain R [auth B] mmCIF format, chain V [auth C] mmCIF format, chain Y [auth C] mmCIF format, chain Z [auth C]	AA [auth C] DA [auth D] E [auth A] EA [auth D] F [auth A] AA [auth C], DA [auth D], E [auth A], EA [auth D], F [auth A], FA [auth D], H [auth A], I [auth A], O [auth A], P [auth A], R [auth B], V [auth C], Y [auth C], Z [auth C]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain AA [auth C] Focus chain DA [auth D] Focus chain E [auth A] Focus chain EA [auth D] Focus chain F [auth A] Focus chain FA [auth D] Focus chain H [auth A] Focus chain I [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain R [auth B] Focus chain V [auth C] Focus chain Y [auth C] Focus chain Z [auth C] Interactions & Density Focus chain AA [auth C] Focus chain DA [auth D] Focus chain E [auth A] Focus chain EA [auth D] Focus chain F [auth A] Focus chain FA [auth D] Focus chain H [auth A] Focus chain I [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain R [auth B] Focus chain V [auth C] Focus chain Y [auth C] Focus chain Z [auth C]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain GA [auth D] SDF format, chain J [auth A] SDF format, chain K [auth A] SDF format, chain S [auth B] SDF format, chain W [auth C] SDF format, chain X [auth C] MOL2 format, chain GA [auth D] MOL2 format, chain J [auth A] MOL2 format, chain K [auth A] MOL2 format, chain S [auth B] MOL2 format, chain W [auth C] MOL2 format, chain X [auth C] mmCIF format, chain GA [auth D] mmCIF format, chain J [auth A] mmCIF format, chain K [auth A] mmCIF format, chain S [auth B] mmCIF format, chain W [auth C] mmCIF format, chain X [auth C]	GA [auth D] J [auth A] K [auth A] S [auth B] W [auth C] GA [auth D], J [auth A], K [auth A], S [auth B], W [auth C], X [auth C]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain GA [auth D] Focus chain J [auth A] Focus chain K [auth A] Focus chain S [auth B] Focus chain W [auth C] Focus chain X [auth C] Interactions & Density Focus chain GA [auth D] Focus chain J [auth A] Focus chain K [auth A] Focus chain S [auth B] Focus chain W [auth C] Focus chain X [auth C]