› 1mzs

X-ray diffraction
2.1Å resolution

CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor

Released:
DOI: 10.2210/pdb1mzs/pdb
PDB entry 1mzs coloured by chain, front view.
PDB entry 1mzs coloured by chain, side view.
PDB entry 1mzs coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling.
Daines RA, Pendrak I, Sham K, Van Aller GS, Konstantinidis AK, Lonsdale JT, Janson CA, Qiu X, Brandt M, Khandekar SS, Silverman C, Head MS
J Med Chem 46 5-8 (2003)
PMID: 12502353

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + malonyl-[acyl-carrier-protein] = acetoacetyl-[acyl-carrier-protein] + CoA + CO(2)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-141417 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-ketoacyl-[acyl-carrier-protein] synthase III Chain: A
Molecule details ›
Chain: A
Length: 317 amino acids
Theoretical weight: 33.6 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A6R0 (Residues: 1-317; Coverage: 100%)
Gene names: JW1077, b1091, fabH
Sequence domains:
Structure domains: Peroxisomal Thiolase; Chain A, domain 1

Ligands and Environments

2 bound ligands:
Ligand PO4 1 x PO4
Ligand 669 1 x 669
1 modified residue:
Ligand OCS 1 x OCS

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P41212
Unit cell:
a: 72.34Å b: 72.34Å c: 100.73Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.175 0.175 0.23
Expression system: Escherichia coli

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Citations

11 review citations

The structural biology of type II fatty acid biosynthesis.
White et al. (2005)
10 more

5 mentions without citation

Relating the shape of protein binding sites to binding affinity profiles: is there an association?
Simon et al. (2010)
4 more