› 4q87

X-ray diffraction
1.55Å resolution

Crystal structure of 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II

Released:
DOI: 10.2210/pdb4q87/pdb
PDB entry 4q87 coloured by chain, front view.
PDB entry 4q87 coloured by chain, side view.
PDB entry 4q87 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Exploring the influence of the protein environment on metal-binding pharmacophores.
Martin DP, Blachly PG, McCammon JA, Cohen SM
OpenAccess logo J Med Chem 57 7126-35 (2014)
PMID: 25116076

Function and Biology Details

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

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

4 bound ligands:
Ligand ZN 1 x ZN
Ligand MBO 1 x MBO
Ligand 4FH 1 x 4FH
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: P21
Unit cell:
a: 42.203Å b: 41.597Å c: 71.954Å
α: 90° β: 103.97° γ: 90°
R-values:
R R work R free
0.171 0.169 0.206
Expression system: Escherichia coli

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Citations

4 review citations

Current insights into anti-HIV drug discovery and development: a review of recent patent literature (2014-2017).
Zuo et al. (2018)
3 more