› 2x22

X-ray diffraction
2.1Å resolution

crystal structure of M. tuberculosis InhA inhibited by PT70

Released:
DOI: 10.2210/pdb2x22/pdb
PDB entry 2x22 coloured by chain, front view.
PDB entry 2x22 coloured by chain, side view.
PDB entry 2x22 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
A slow, tight binding inhibitor of InhA, the enoyl-acyl carrier protein reductase from Mycobacterium tuberculosis.
Luckner SR, Liu N, am Ende CW, Tonge PJ, Kisker C
J Biol Chem 285 14330-7 (2010)
PMID: 20200152

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] Chains: A, B
Molecule details ›
Chains: A, B
Length: 269 amino acids
Theoretical weight: 28.55 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
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAD 2 x NAD
2 bound ligands:
Ligand TCU 2 x TCU
Ligand DMS 2 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: C2221
Unit cell:
a: 89.806Å b: 157.513Å c: 91.229Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.174 0.172 0.216
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

14 review citations

The drug-target residence time model: a 10-year retrospective.
Copeland RA. (2016)
13 more

8 mentions without citation

A slow, tight binding inhibitor of InhA, the enoyl-acyl carrier protein reductase from Mycobacterium tuberculosis.
Luckner et al. (2010)
7 more