› 4dre

X-ray diffraction
2.4Å resolution

Mycobacterium tuberculosis InhA in complex with NADH

Released:
DOI: 10.2210/pdb4dre/pdb
PDB 4dre coloured by chain and viewed from the front.
PDB 4dre coloured by chain and viewed from the side.
PDB 4dre coloured by chain and viewed from the top.
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 (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)
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

34 review citations

Bacterial Enoyl-Reductases: The Ever-Growing List of Fabs, Their Mechanisms and Inhibition.
Hopf et al. (2022)
33 more

6 mentions without citation

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