› 4dre

X-ray diffraction
2.4Å resolution

Mycobacterium tuberculosis InhA in complex with NADH

Released:
DOI: 10.2210/pdb4dre/pdb
PDB entry 4dre coloured by chain, front view.
PDB entry 4dre coloured by chain, side view.
PDB entry 4dre coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Towards a new tuberculosis drug: pyridomycin - nature's isoniazid.
Hartkoorn RC, Sala C, Neres J, Pojer F, Magnet S, Mukherjee R, Uplekar S, Boy-Röttger S, Altmann KH, Cole ST
EMBO Mol Med 4 1032-42 (2012)
PMID: 22987724

Function and Biology Details

Reaction catalysed: 
An acyl-[acyl-carrier protein] + NAD(+) = a trans-2,3-dehydroacyl-[acyl-carrier protein] + NADH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
homo tetramer
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161511 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-[acyl-carrier-protein] reductase [NADH] Chain: A
Molecule details ›
Chain: A
Length: 269 amino acids
Theoretical weight: 28.55 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WGR1 (Residues: 1-269; Coverage: 100%)
Gene names: MTCY277.05, Rv1484, inhA
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAI 1 x NAI
No bound ligands
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P6222
Unit cell:
a: 97.649Å b: 97.649Å c: 139.561Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.195 0.192 0.249
Expression system: Escherichia coli

Quick links

Citations

40 review citations

Mycolic acids: structures, biosynthesis, and beyond.
Marrakchi et al. (2014)
39 more

6 mentions without citation

In Silico Strategies in Tuberculosis Drug Discovery.
Macalino et al. (2020)
5 more