› 4trj

X-ray diffraction
1.73Å resolution

Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide, refined with new ligand restraints

Released:
DOI: 10.2210/pdb4trj/pdb
PDB entry 4trj coloured by chain, front view.
PDB entry 4trj coloured by chain, side view.
PDB entry 4trj coloured by chain, top view.
Source organism: Mycobacterium tuberculosis CDC1551
Primary publication:
Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis.
He X, Alian A, Stroud R, Ortiz de Montellano PR
J Med Chem 49 6308-23 (2006)
PMID: 17034137

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:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161509 (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 CDC1551
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WGR0 (Residues: 1-269; Coverage: 100%)
Gene names: MT1531, inhA
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAD 1 x NAD
1 bound ligand:
Ligand 665 1 x 665
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P6222
Unit cell:
a: 97.551Å b: 97.551Å c: 140.346Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.143 0.141 0.174
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

18 review citations

Antituberculosis drugs: ten years of research.
Janin YL. (2007)
17 more