› 3h0q

X-ray diffraction
2.5Å resolution

Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in complex with compound 3

Released:
DOI: 10.2210/pdb3h0q/pdb
PDB entry 3h0q coloured by chain, front view.
PDB entry 3h0q coloured by chain, side view.
PDB entry 3h0q coloured by chain, top view.
Source organism: Saccharomyces cerevisiae
Primary publication:
Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Corbett JW, Freeman-Cook KD, Elliott R, Vajdos F, Rajamohan F, Kohls D, Marr E, Zhang H, Tong L, Tu M, Murdande S, Doran SD, Houser JA, Song W, Jones CJ, Coffey SB, Buzon L, Minich ML, Dirico KJ, Tapley S, McPherson RK, Sugarman E, Harwood HJ, Esler W
Bioorg Med Chem Lett 20 2383-8 (2010)
PMID: 20219367

Function and Biology Details

Reactions catalysed: 
ATP + [biotin carboxyl-carrier protein]-biotin-N(6)-L-lysine + hydrogencarbonate- = ADP + phosphate + [biotin carboxyl-carrier protein]-carboxybiotin-N(6)-L-lysine
ATP + acetyl-CoA + HCO(3)(-) = ADP + phosphate + malonyl-CoA
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169488 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acetyl-CoA carboxylase Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 769 amino acids
Theoretical weight: 87.24 KDa
Source organism: Saccharomyces cerevisiae
Expression system: Escherichia coli
UniProt:
  • Canonical: Q00955 (Residues: 1476-2233; Coverage: 34%)
Gene names: ABP2, ACC1, FAS3, MTR7, N3175, YNR016C
Sequence domains: Carboxyl transferase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand B37 3 x B37
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4A
Spacegroup: C2
Unit cell:
a: 246.953Å b: 124.248Å c: 145.271Å
α: 90° β: 94.229° γ: 90°
R-values:
R R work R free
0.205 0.205 0.233
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Structure and function of biotin-dependent carboxylases.
Tong L. (2013)
3 more

1 mention without citation

Structure-guided inhibitor design for human acetyl-coenzyme A carboxylase by interspecies active site conversion.
Rajamohan et al. (2011)