› 4bnk

X-ray diffraction
2.5Å resolution

Crystal structure of S. aureus FabI in complex with NADP and 5-fluoro- 2-phenoxyphenol

Released:
DOI: 10.2210/pdb4bnk/pdb
PDB entry 4bnk coloured by chain, front view.
PDB entry 4bnk coloured by chain, side view.
PDB entry 4bnk coloured by chain, top view.
Source organism: Staphylococcus aureus subsp. aureus N315
Primary publication:
Rational optimization of drug-target residence time: insights from inhibitor binding to the Staphylococcus aureus FabI enzyme-product complex.
Chang A, Schiebel J, Yu W, Bommineni GR, Pan P, Baxter MV, Khanna A, Sotriffer CA, Kisker C, Tonge PJ
Biochemistry 52 4217-28 (2013)
PMID: 23697754

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, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 282 amino acids
Theoretical weight: 31.14 KDa
Source organism: Staphylococcus aureus subsp. aureus N315
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 NAP 8 x NAP
3 bound ligands:
Ligand FPL 8 x FPL
Ligand GLU 5 x GLU
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P1
Unit cell:
a: 90.61Å b: 95.01Å c: 94.95Å
α: 98.12° β: 97° γ: 112.79°
R-values:
R R work R free
0.184 0.18 0.25
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

Potential SARS-CoV-2 main protease inhibitors.
Banerjee et al. (2021)
5 more

1 mention without citation

Rational optimization of drug-target residence time: insights from inhibitor binding to the Staphylococcus aureus FabI enzyme-product complex.
Chang et al. (2013)