› 4oxk

X-ray diffraction
1.84Å resolution

Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer

Released:
DOI: 10.2210/pdb4oxk/pdb
PDB entry 4oxk coloured by chain, front view.
PDB entry 4oxk coloured by chain, side view.
PDB entry 4oxk coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
A structural and energetic model for the slow-onset inhibition of the Mycobacterium tuberculosis enoyl-ACP reductase InhA.
Li HJ, Lai CT, Pan P, Yu W, Liu N, Bommineni GR, Garcia-Diaz M, Simmerling C, Tonge PJ
OpenAccess logo ACS Chem Biol 9 986-93 (2014)
PMID: 24527857

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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 289 amino acids
Theoretical weight: 30.73 KDa
Source organism: Mycobacterium tuberculosis
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 4 x NAD
2 bound ligands:
Ligand 1S5 4 x 1S5
Ligand 2NV 2 x 2NV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P212121
Unit cell:
a: 89.265Å b: 97.443Å c: 182.576Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.159 0.158 0.177
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

10 review citations

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

2 mentions without citation

Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations.
Merget et al. (2015)
1 more