› 6he0

X-ray diffraction
2.31Å resolution

Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA in the thioesterfication state

Released:
DOI: 10.2210/pdb6he0/pdb
PDB entry 6he0 coloured by chain, front view.
PDB entry 6he0 coloured by chain, side view.
PDB entry 6he0 coloured by chain, top view.
Source organism: Aquincola tertiaricarbonis
Primary publication:
Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle.
Zahn M, Kurteva-Yaneva N, Schuster J, Krug U, Georgi T, Müller RH, Rohwerder T, Sträter N
J Mol Biol 431 2747-2761 (2019)
PMID: 31145912

Function and Biology Details

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-125098 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
2-hydroxyisobutyryl-CoA synthetase Chain: A
Molecule details ›
Chain: A
Length: 499 amino acids
Theoretical weight: 55.94 KDa
Source organism: Aquincola tertiaricarbonis
Expression system: Escherichia coli
UniProt:
  • Canonical: I3VE75 (Residues: 1-477; Coverage: 100%)
Gene name: hcl
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand 8LE 1 x 8LE
Ligand AMP 1 x AMP
Ligand COA 1 x COA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P3121
Unit cell:
a: 95.054Å b: 95.054Å c: 100.742Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.169 0.166 0.222
Expression system: Escherichia coli

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Citations

1 review citation

Aryl Coenzyme A Ligases, a Subfamily of the Adenylate-Forming Enzyme Superfamily.
Arnold et al. (2021)
4 other articles