› 4d46

X-ray diffraction
2Å resolution

Crystal structure of E. coli FabI in complex with NAD and 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile

Released:
DOI: 10.2210/pdb4d46/pdb
PDB entry 4d46 coloured by chain, front view.
PDB entry 4d46 coloured by chain, side view.
PDB entry 4d46 coloured by chain, top view.
Source organism: Escherichia coli BL21(DE3)
Primary publication:
An ordered water channel in Staphylococcus aureus FabI: unraveling the mechanism of substrate recognition and reduction.
Schiebel J, Chang A, Merget B, Bommineni GR, Yu W, Spagnuolo LA, Baxter MV, Tareilus M, Tonge PJ, Kisker C, Sotriffer CA
Biochemistry 54 1943-55 (2015)
PMID: 25706582

Function and Biology Details

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-164367 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] Chains: A, B
Molecule details ›
Chains: A, B
Length: 270 amino acids
Theoretical weight: 28.96 KDa
Source organism: Escherichia coli BL21(DE3)
Expression system: Escherichia coli BL21(DE3)
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments

2 bound ligands:
Ligand NAD 2 x NAD
Ligand J47 2 x J47
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P6122
Unit cell:
a: 79.144Å b: 79.144Å c: 322.316Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.168 0.166 0.206
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Bacterial Enoyl-Reductases: The Ever-Growing List of Fabs, Their Mechanisms and Inhibition.
Hopf et al. (2022)
1 more

3 mentions without citation

An ordered water channel in Staphylococcus aureus FabI: unraveling the mechanism of substrate recognition and reduction.
Schiebel et al. (2015)
2 more