› 3f5o

X-ray diffraction
1.7Å resolution

Crystal Structure of hTHEM2(undecan-2-one-CoA) complex

Released:
DOI: 10.2210/pdb3f5o/pdb
PDB entry 3f5o coloured by chain, front view.
PDB entry 3f5o coloured by chain, side view.
PDB entry 3f5o coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The mechanisms of human hotdog-fold thioesterase 2 (hTHEM2) substrate recognition and catalysis illuminated by a structure and function based analysis.
Cao J, Xu H, Zhao H, Gong W, Dunaway-Mariano D
Biochemistry 48 1293-304 (2009)
PMID: 19170545

Function and Biology Details

Reaction catalysed: 
Palmitoyl-CoA + H(2)O = CoA + palmitate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-192489 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Acyl-coenzyme A thioesterase 13 Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 148 amino acids
Theoretical weight: 16.05 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9NPJ3 (Residues: 1-140; Coverage: 100%)
Gene names: ACOT13, HT012, PNAS-27, THEM2
Sequence domains: Thioesterase superfamily
Structure domains: Hotdog Thioesterase

Ligands and Environments


Cofactor: Ligand COA 8 x COA
3 bound ligands:
Ligand CL 7 x CL
Ligand UOC 8 x UOC
Ligand P6G 4 x P6G
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 91.032Å b: 110.632Å c: 119.819Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.199 0.237
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Functional and structural properties of mammalian acyl-coenzyme A thioesterases.
Kirkby et al. (2010)
3 more

8 mentions without citation

Thioesterases: a new perspective based on their primary and tertiary structures.
Cantu et al. (2010)
7 more