› 5cpf

X-ray diffraction
3.41Å resolution

Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme

Released:
DOI: 10.2210/pdb5cpf/pdb
PDB entry 5cpf coloured by chain, front view.
PDB entry 5cpf coloured by chain, side view.
PDB entry 5cpf coloured by chain, top view.
Source organism: Mycobacterium tuberculosis CDC1551
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:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161509 (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: 30.68 KDa
Source organism: Mycobacterium tuberculosis CDC1551
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WGR0 (Residues: 1-269; Coverage: 100%)
Gene names: MT1531, 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
1 bound ligand:
Ligand 53K 4 x 53K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P212121
Unit cell:
a: 92.01Å b: 97.556Å c: 184.711Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.185 0.182 0.25
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