› 3asx

X-ray diffraction
2Å resolution

Human Squalene synthase in complex with 1-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid

Released:
DOI: 10.2210/pdb3asx/pdb
PDB entry 3asx coloured by chain, front view.
PDB entry 3asx coloured by chain, side view.
PDB entry 3asx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors.
Ichikawa M, Yokomizo A, Itoh M, Usui H, Shimizu H, Suzuki M, Terayama K, Kanda A, Sugita K
Bioorg Med Chem 19 1930-49 (2011)
PMID: 21353782

Function and Biology Details

Reaction catalysed: 
(1a) 2 farnesyl diphosphate = diphosphate + presqualene diphosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-153385 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Squalene synthase Chain: A
Molecule details ›
Chain: A
Length: 340 amino acids
Theoretical weight: 39.17 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P37268 (Residues: 31-370; Coverage: 82%)
Gene name: FDFT1
Sequence domains: Squalene/phytoene synthase
Structure domains: Farnesyl Diphosphate Synthase

Ligands and Environments

2 bound ligands:
Ligand PO4 1 x PO4
Ligand D99 1 x D99
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: C2
Unit cell:
a: 87.069Å b: 59.837Å c: 85.447Å
α: 90° β: 116.66° γ: 90°
R-values:
R R work R free
0.177 0.174 0.228
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Biological stereoselectivity of atropisomeric natural products and drugs.
Zask et al. (2013)
5 other articles

7 mentions without citation

Human isoprenoid synthase enzymes as therapeutic targets.
Park et al. (2014)
6 more