8UPP

Campylobacter jejuni ketol-acid reductoisomerase in complex with NADPH and Hoe704

PDB DOI: https://doi.org/10.2210/pdb8UPP/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., Lv, Y., Lonhienne, T., Guddat, L.W.
Funding Organization(s): Australian Research Council (ARC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.78 Å
R-Value Free: 0.298
R-Value Work: 0.264
R-Value Observed: 0.265

wwPDB Validation 3D Report Full Report

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: 441.77 kDa
Atom Count: 32,274
Modelled Residue Count: 3,924
Deposited Residue Count: 3,960
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	A [auth B] B [auth H] C [auth K] D [auth I] E [auth D] A [auth B], B [auth H], C [auth K], D [auth I], E [auth D], F [auth G], G [auth J], H [auth E], I [auth L], J [auth C], K [auth F], L [auth A]	330	Campylobacter jejuni	Mutation(s): 0 Gene Names: ilvC, CW563_00670 EC: 1.1.1.86
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 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NDP (Subject of Investigation/LOI) Query on NDP Download Ideal Coordinates CCD File SDF format, chain BA [auth I] SDF format, chain DB [auth F] SDF format, chain EA [auth D] SDF format, chain HB [auth A] SDF format, chain IA [auth G] SDF format, chain NA [auth J] SDF format, chain O [auth B] SDF format, chain RA [auth E] SDF format, chain T [auth H] SDF format, chain UA [auth L] SDF format, chain X [auth K] SDF format, chain ZA [auth C] MOL2 format, chain BA [auth I] MOL2 format, chain DB [auth F] MOL2 format, chain EA [auth D] MOL2 format, chain HB [auth A] MOL2 format, chain IA [auth G] MOL2 format, chain NA [auth J] MOL2 format, chain O [auth B] MOL2 format, chain RA [auth E] MOL2 format, chain T [auth H] MOL2 format, chain UA [auth L] MOL2 format, chain X [auth K] MOL2 format, chain ZA [auth C]	BA [auth I] DB [auth F] EA [auth D] HB [auth A] IA [auth G] BA [auth I], DB [auth F], EA [auth D], HB [auth A], IA [auth G], NA [auth J], O [auth B], RA [auth E], T [auth H], UA [auth L], X [auth K], ZA [auth C]	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C₂₁ H₃₀ N₇ O₁₇ P₃ ACFIXJIJDZMPPO-NNYOXOHSSA-N		Interactions Focus chain BA [auth I] Focus chain DB [auth F] Focus chain EA [auth D] Focus chain HB [auth A] Focus chain IA [auth G] Focus chain NA [auth J] Focus chain O [auth B] Focus chain RA [auth E] Focus chain T [auth H] Focus chain UA [auth L] Focus chain X [auth K] Focus chain ZA [auth C] Interactions & Density Focus chain BA [auth I] Focus chain DB [auth F] Focus chain EA [auth D] Focus chain HB [auth A] Focus chain IA [auth G] Focus chain NA [auth J] Focus chain O [auth B] Focus chain RA [auth E] Focus chain T [auth H] Focus chain UA [auth L] Focus chain X [auth K] Focus chain ZA [auth C]
X9W (Subject of Investigation/LOI) Query on X9W Download Ideal Coordinates CCD File SDF format, chain AA [auth I] SDF format, chain AB [auth F] SDF format, chain EB [auth A] SDF format, chain FA [auth D] SDF format, chain JA [auth G] SDF format, chain MA [auth J] SDF format, chain OA [auth E] SDF format, chain P [auth B] SDF format, chain S [auth H] SDF format, chain U [auth H] SDF format, chain VA [auth L] SDF format, chain WA [auth C] MOL2 format, chain AA [auth I] MOL2 format, chain AB [auth F] MOL2 format, chain EB [auth A] MOL2 format, chain FA [auth D] MOL2 format, chain JA [auth G] MOL2 format, chain MA [auth J] MOL2 format, chain OA [auth E] MOL2 format, chain P [auth B] MOL2 format, chain S [auth H] MOL2 format, chain U [auth H] MOL2 format, chain VA [auth L] MOL2 format, chain WA [auth C]	AA [auth I] AB [auth F] EB [auth A] FA [auth D] JA [auth G] AA [auth I], AB [auth F], EB [auth A], FA [auth D], JA [auth G], MA [auth J], OA [auth E], P [auth B], S [auth H], U [auth H], VA [auth L], WA [auth C]	(2R)-(dimethylphosphoryl)(hydroxy)acetic acid C₄ H₉ O₄ P UTDPHALOLFEIHB-SCSAIBSYSA-N		Interactions Focus chain AA [auth I] Focus chain AB [auth F] Focus chain EB [auth A] Focus chain FA [auth D] Focus chain JA [auth G] Focus chain MA [auth J] Focus chain OA [auth E] Focus chain P [auth B] Focus chain S [auth H] Focus chain U [auth H] Focus chain VA [auth L] Focus chain WA [auth C] Interactions & Density Focus chain AA [auth I] Focus chain AB [auth F] Focus chain EB [auth A] Focus chain FA [auth D] Focus chain JA [auth G] Focus chain MA [auth J] Focus chain OA [auth E] Focus chain P [auth B] Focus chain S [auth H] Focus chain U [auth H] Focus chain VA [auth L] Focus chain WA [auth C]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain BB [auth F] SDF format, chain CA [auth D] SDF format, chain CB [auth F] SDF format, chain DA [auth D] SDF format, chain FB [auth A] SDF format, chain GA [auth G] SDF format, chain GB [auth A] SDF format, chain HA [auth G] SDF format, chain KA [auth J] SDF format, chain LA [auth J] SDF format, chain M [auth B] SDF format, chain N [auth B] SDF format, chain PA [auth E] SDF format, chain Q [auth H] SDF format, chain QA [auth E] SDF format, chain R [auth H] SDF format, chain SA [auth L] SDF format, chain TA [auth L] SDF format, chain V [auth K] SDF format, chain W [auth K] SDF format, chain XA [auth C] SDF format, chain Y [auth I] SDF format, chain YA [auth C] SDF format, chain Z [auth I] MOL2 format, chain BB [auth F] MOL2 format, chain CA [auth D] MOL2 format, chain CB [auth F] MOL2 format, chain DA [auth D] MOL2 format, chain FB [auth A] MOL2 format, chain GA [auth G] MOL2 format, chain GB [auth A] MOL2 format, chain HA [auth G] MOL2 format, chain KA [auth J] MOL2 format, chain LA [auth J] MOL2 format, chain M [auth B] MOL2 format, chain N [auth B] MOL2 format, chain PA [auth E] MOL2 format, chain Q [auth H] MOL2 format, chain QA [auth E] MOL2 format, chain R [auth H] MOL2 format, chain SA [auth L] MOL2 format, chain TA [auth L] MOL2 format, chain V [auth K] MOL2 format, chain W [auth K] MOL2 format, chain XA [auth C] MOL2 format, chain Y [auth I] MOL2 format, chain YA [auth C] MOL2 format, chain Z [auth I]	BB [auth F] CA [auth D] CB [auth F] DA [auth D] FB [auth A] BB [auth F], CA [auth D], CB [auth F], DA [auth D], FB [auth A], GA [auth G], GB [auth A], HA [auth G], KA [auth J], LA [auth J], M [auth B], N [auth B], PA [auth E], Q [auth H], QA [auth E], R [auth H], SA [auth L], TA [auth L], V [auth K], W [auth K], XA [auth C], Y [auth I], YA [auth C], Z [auth I]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain BB [auth F] Focus chain CA [auth D] Focus chain CB [auth F] Focus chain DA [auth D] Focus chain FB [auth A] Focus chain GA [auth G] Focus chain GB [auth A] Focus chain HA [auth G] Focus chain KA [auth J] Focus chain LA [auth J] Focus chain M [auth B] Focus chain N [auth B] Focus chain PA [auth E] Focus chain Q [auth H] Focus chain QA [auth E] Focus chain R [auth H] Focus chain SA [auth L] Focus chain TA [auth L] Focus chain V [auth K] Focus chain W [auth K] Focus chain XA [auth C] Focus chain Y [auth I] Focus chain YA [auth C] Focus chain Z [auth I] Interactions & Density Focus chain BB [auth F] Focus chain CA [auth D] Focus chain CB [auth F] Focus chain DA [auth D] Focus chain FB [auth A] Focus chain GA [auth G] Focus chain GB [auth A] Focus chain HA [auth G] Focus chain KA [auth J] Focus chain LA [auth J] Focus chain M [auth B] Focus chain N [auth B] Focus chain PA [auth E] Focus chain Q [auth H] Focus chain QA [auth E] Focus chain R [auth H] Focus chain SA [auth L] Focus chain TA [auth L] Focus chain V [auth K] Focus chain W [auth K] Focus chain XA [auth C] Focus chain Y [auth I] Focus chain YA [auth C] Focus chain Z [auth I]