› 1p44

X-ray diffraction
2.7Å resolution

Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data

Released:
DOI: 10.2210/pdb1p44/pdb
PDB entry 1p44 coloured by chain, front view.
PDB entry 1p44 coloured by chain, side view.
PDB entry 1p44 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data.
Kuo MR, Morbidoni HR, Alland D, Sneddon SF, Gourlie BB, Staveski MM, Leonard M, Gregory JS, Janjigian AD, Yee C, Musser JM, Kreiswirth B, Iwamoto H, Perozzo R, Jacobs WR, Sacchettini JC, Fidock DA
J Biol Chem 278 20851-9 (2003)
PMID: 12606558

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 domain:

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, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 269 amino acids
Theoretical weight: 28.55 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 6 x NAD
1 bound ligand:
Ligand GEQ 4 x GEQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: C2
Unit cell:
a: 100.619Å b: 83.219Å c: 192.972Å
α: 90° β: 94.95° γ: 90°
R-values:
R R work R free
0.19 0.19 0.288
Expression system: Escherichia coli

Quick links

Citations

24 review citations

Antimalarial drug discovery: efficacy models for compound screening.
Fidock et al. (2004)
23 more

23 mentions without citation

Molecular docking and structure-based drug design strategies.
Ferreira et al. (2015)
22 more