› 6sq9

X-ray diffraction
1.75Å resolution

Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid

Released:
DOI: 10.2210/pdb6sq9/pdb
PDB entry 6sq9 coloured by chain, front view.
PDB entry 6sq9 coloured by chain, side view.
PDB entry 6sq9 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Fragment-Based Design of Mycobacterium tuberculosis InhA Inhibitors.
Sabbah M, Mendes V, Vistal RG, Dias DMG, Záhorszká M, Mikušová K, Korduláková J, Coyne AG, Blundell TL, Abell C
J Med Chem 63 4749-4761 (2020)
PMID: 32240584

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

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161512 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-[acyl-carrier-protein] reductase [NADH] Chain: A
Molecule details ›
Chain: A
Length: 270 amino acids
Theoretical weight: 28.64 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WGR1 (Residues: 1-269; Coverage: 100%)
Gene names: MTCY277.05, Rv1484, inhA
Sequence domains: Enoyl-(Acyl carrier protein) reductase

Ligands and Environments


Cofactor: Ligand NAD 1 x NAD
2 bound ligands:
Ligand BZJ 1 x BZJ
Ligand EPE 1 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P6222
Unit cell:
a: 97.403Å b: 97.403Å c: 140.689Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.168 0.168 0.179
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

Application of Fragment-Based Drug Discovery to Versatile Targets.
Li Q. (2020)
6 more

2 mentions without citation

An Outline of the Latest Crystallographic Studies on Inhibitor-Enzyme Complexes for the Design and Development of New Therapeutics against Tuberculosis.
Mori et al. (2021)
1 more