› 4oim

X-ray diffraction
1.85Å resolution

Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate

Released:
DOI: 10.2210/pdb4oim/pdb
PDB entry 4oim coloured by chain, front view.
PDB entry 4oim coloured by chain, side view.
PDB entry 4oim coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Time-dependent diaryl ether inhibitors of InhA: structure-activity relationship studies of enzyme inhibition, antibacterial activity, and in vivo efficacy.
Pan P, Knudson SE, Bommineni GR, Li HJ, Lai CT, Liu N, Garcia-Diaz M, Simmerling C, Patil SS, Slayden RA, Tonge PJ
ChemMedChem 9 776-91 (2014)
PMID: 24616444

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: 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 1 x NAD
2 bound ligands:
Ligand JUS 1 x JUS
Ligand ACT 11 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: I4122
Unit cell:
a: 90.622Å b: 90.622Å c: 182.634Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.172 0.17 0.198
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

Design strategies to address kinetics of drug binding and residence time.
Cusack et al. (2015)
6 more

5 mentions without citation

Time-dependent diaryl ether inhibitors of InhA: structure-activity relationship studies of enzyme inhibition, antibacterial activity, and in vivo efficacy.
Pan et al. (2014)
4 more