› 8wtr

X-ray diffraction
2Å resolution

HUMAN SQUALENE SYNTHASE IN COMPLEX WITH (1S,3R)-3-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6,8-dioxo-5,6,7,8,10,11-hexahydro-13H-12-oxa-5,9-diaza-benzocycloundecen-9-yl]-cyclohexanecarboxylic acid

Released:
DOI: 10.2210/pdb8wtr/pdb
Model geometry
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PDB entry 8wtr coloured by chain, front view.
PDB entry 8wtr coloured by chain, side view.
PDB entry 8wtr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Novel 11-Membered Templates as Squalene Synthase Inhibitors.
Haginoya N, Suzuki M, Suzuki M, Ishigai Y, Terayama K, Kanda A, Sugita K
J Med Chem 67 5305-5314 (2024)
PMID: 38517948

Function and Biology Details

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

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 BL21(DE3)
UniProt:
  • Canonical: P37268 (Residues: 31-370; Coverage: 82%)
Gene name: FDFT1
Sequence domains: Squalene/phytoene synthase

Ligands and Environments

2 bound ligands:
Ligand PO4 1 x PO4
Ligand KV3 1 x KV3
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: C2
Unit cell:
a: 87.33Å b: 60.016Å c: 85.558Å
α: 90° β: 116.66° γ: 90°
R-values:
R R work R free
0.166 0.164 0.219
Expression system: Escherichia coli BL21(DE3)

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