› 2b35

X-ray diffraction
2.3Å resolution

Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan

Released:
DOI: 10.2210/pdb2b35/pdb
PDB entry 2b35 coloured by chain, front view.
PDB entry 2b35 coloured by chain, side view.
PDB entry 2b35 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains of Mycobacterium tuberculosis
Sullivan TJ, Truglio JJ, Boyne ME, Novichenok P, Zhang X, Stratton C, Li HJ, Kaur T, Amin A, Johnson F, Slayden RA, Kisker C, Tonge PJ
ACS Chem. Biol. 1 43-53 (2006)

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 domain:

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] Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
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 NAD 6 x NAD
1 bound ligand:
Ligand TCL 6 x TCL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: C2
Unit cell:
a: 99.955Å b: 81.827Å c: 188.656Å
α: 90° β: 95.69° γ: 90°
R-values:
R R work R free
0.271 0.268 0.334
Expression system: Escherichia coli

Quick links

Citations

12 mentions without citation

Targeting InhA, the FASII enoyl-ACP reductase: SAR studies on novel inhibitor scaffolds.
Pan et al. (2012)
11 more