8UPQ

Campylobacter jejuni ketol-acid reductoisomerase in complex with 2,3-dihydroxy-3-isovalerate.

PDB DOI: https://doi.org/10.2210/pdb8UPQ/pdb

Classification: OXIDOREDUCTASE
Organism(s): Campylobacter jejuni
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2023-10-23 Released: 2024-04-24
Deposition Author(s): Lin, X., Lonhienne, T., Guddat, L.W.
Funding Organization(s): Australian Research Council (ARC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.45 Å
R-Value Free: 0.240
R-Value Work: 0.193
R-Value Observed: 0.194

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Mapping of the Reaction Trajectory catalyzed by Class I Ketol-Acid Reductoisomerase

Lin, X., Lonhienne, T., Lv, Y., Kurz, J., McGeary, R., Schenk, G., Guddat, L.W.

(2024) ACS Catal

DOI: https://doi.org/10.1021/acscatal.4c00958

Macromolecule Content

Total Structure Weight: 225.88 kDa
Atom Count: 15,985
Modelled Residue Count: 2,045
Deposited Residue Count: 2,064
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Ketol-acid reductoisomerase (NADP(+))	A B C D [auth F] E A, B, C, D [auth F], E, F [auth D]	344	Campylobacter jejuni	Mutation(s): 0 Gene Names: ilvC
UniProt
Find proteins for A0A5T0UG45 (Campylobacter jejuni) Explore A0A5T0UG45 Go to UniProtKB: A0A5T0UG45
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A5T0UG45
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
XAI (Subject of Investigation/LOI) Query on XAI Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain J [auth B] SDF format, chain L [auth C] SDF format, chain N [auth F] SDF format, chain P [auth E] SDF format, chain R [auth D] MOL2 format, chain H [auth A] MOL2 format, chain J [auth B] MOL2 format, chain L [auth C] MOL2 format, chain N [auth F] MOL2 format, chain P [auth E] MOL2 format, chain R [auth D]	H [auth A] J [auth B] L [auth C] N [auth F] P [auth E] H [auth A], J [auth B], L [auth C], N [auth F], P [auth E], R [auth D]	(2R)-2,3-dihydroxy-3-methylbutanoic acid C₅ H₁₀ O₄ JTEYKUFKXGDTEU-VKHMYHEASA-N		Interactions Focus chain H [auth A] Focus chain J [auth B] Focus chain L [auth C] Focus chain N [auth F] Focus chain P [auth E] Focus chain R [auth D] Interactions & Density Focus chain H [auth A] Focus chain J [auth B] Focus chain L [auth C] Focus chain N [auth F] Focus chain P [auth E] Focus chain R [auth D]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain I [auth B] SDF format, chain K [auth C] SDF format, chain M [auth F] SDF format, chain O [auth E] SDF format, chain Q [auth D] MOL2 format, chain G [auth A] MOL2 format, chain I [auth B] MOL2 format, chain K [auth C] MOL2 format, chain M [auth F] MOL2 format, chain O [auth E] MOL2 format, chain Q [auth D]	G [auth A] I [auth B] K [auth C] M [auth F] O [auth E] G [auth A], I [auth B], K [auth C], M [auth F], O [auth E], Q [auth D]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Focus chain I [auth B] Focus chain K [auth C] Focus chain M [auth F] Focus chain O [auth E] Focus chain Q [auth D] Interactions & Density Focus chain G [auth A] Focus chain I [auth B] Focus chain K [auth C] Focus chain M [auth F] Focus chain O [auth E] Focus chain Q [auth D]