5thn

X-ray diffraction
1.33Å resolution

Crystal Structure of 2-Hydroxycyclohepta-2,4,6-triene-1-thione bound to human carbonic anhydrase 2

Released:
Source organism: Homo sapiens
Primary publication:
Effect of donor atom identity on metal-binding pharmacophore coordination.
J Biol Inorg Chem 22 605-613 (2017)
PMID: 28389830

Function and Biology Details

Reactions catalysed:
H(2)CO(3) = CO(2) + H(2)O
Urea = cyanamide + H(2)O
Biochemical function:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 2 Chain: A
Molecule details ›
Chain: A
Length: 260 amino acids
Theoretical weight: 29.29 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00918 (Residues: 1-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: P21
Unit cell:
a: 41.982Å b: 41.108Å c: 71.67Å
α: 90° β: 104.23° γ: 90°
R-values:
R R work R free
0.177 0.176 0.206
Expression system: Escherichia coli