› 5jqt

X-ray diffraction
1.36Å resolution

Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4

Released:
DOI: 10.2210/pdb5jqt/pdb
PDB entry 5jqt coloured by chain, front view.
PDB entry 5jqt coloured by chain, side view.
PDB entry 5jqt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Alterio V, Cadoni R, Esposito D, Vullo D, Fiore AD, Monti SM, Caporale A, Ruvo M, Sechi M, Dumy P, Supuran CT, De Simone G, Winum JY
Chem Commun (Camb) 52 11983-11986 (2016)
PMID: 27722534

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: 262 amino acids
Theoretical weight: 29.48 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
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 6M4 5 x 6M4
Ligand 6M9 2 x 6M9
Ligand HGB 1 x HGB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 42.234Å b: 41.104Å c: 71.831Å
α: 90° β: 103.92° γ: 90°
R-values:
R R work R free
0.123 0.121 0.165
Expression system: Escherichia coli BL21(DE3)

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Citations

7 review citations

Advances in structure-based drug discovery of carbonic anhydrase inhibitors.
Supuran CT. (2017)
6 more