› 4cv0

X-ray diffraction
2.2Å resolution

Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell)

Released:
DOI: 10.2210/pdb4cv0/pdb
PDB entry 4cv0 coloured by chain, front view.
PDB entry 4cv0 coloured by chain, side view.
PDB entry 4cv0 coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Rational design of broad spectrum antibacterial activity based on a clinically relevant enoyl-acyl carrier protein (ACP) reductase inhibitor.
Schiebel J, Chang A, Shah S, Lu Y, Liu L, Pan P, Hirschbeck MW, Tareilus M, Eltschkner S, Yu W, Cummings JE, Knudson SE, Bommineni GR, Walker SG, Slayden RA, Sotriffer CA, Tonge PJ, Kisker C
J Biol Chem 289 15987-6005 (2014)
PMID: 24739388

Function and Biology Details

Reaction catalysed: 
An acyl-[acyl-carrier protein] + NADP(+) = a trans-2,3-dehydroacyl-[acyl-carrier protein] + NADPH
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-101907 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-[acyl-carrier-protein] reductase [NADPH] Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 282 amino acids
Theoretical weight: 31.14 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0A0H3JLH9 (Residues: 1-256; Coverage: 100%)
Gene name: fabI
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NDP 4 x NDP
3 bound ligands:
Ligand PT6 4 x PT6
Ligand SO4 3 x SO4
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P212121
Unit cell:
a: 76.97Å b: 113.08Å c: 117.7Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.209 0.205 0.277
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

How bacterial pathogens eat host lipids: implications for the development of fatty acid synthesis therapeutics.
Yao et al. (2015)
3 more

1 mention without citation

Rational design of broad spectrum antibacterial activity based on a clinically relevant enoyl-acyl carrier protein (ACP) reductase inhibitor.
Schiebel et al. (2014)