› 5cp8

X-ray diffraction
2.4Å resolution

The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and substrate binding loop conformation and flexibility

Released:
DOI: 10.2210/pdb5cp8/pdb
PDB entry 5cp8 coloured by chain, front view.
PDB entry 5cp8 coloured by chain, side view.
PDB entry 5cp8 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Lai CT, Li HJ, Yu W, Shah S, Bommineni GR, Perrone V, Garcia-Diaz M, Tonge PJ, Simmerling C
Biochemistry 54 4683-91 (2015)
PMID: 26147157

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: 30.68 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 1 x NAD
3 bound ligands:
Ligand TCU 1 x TCU
Ligand ETE 1 x ETE
Ligand EPE 1 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P6222
Unit cell:
a: 99.794Å b: 99.794Å c: 139.785Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.208 0.206 0.262
Expression system: Escherichia coli

Quick links

Citations

8 review citations

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