› 5eh5

X-ray diffraction
1.21Å resolution

human carbonic anhydrase II in complex with ligand

Released:
DOI: 10.2210/pdb5eh5/pdb
PDB entry 5eh5 coloured by chain, front view.
PDB entry 5eh5 coloured by chain, side view.
PDB entry 5eh5 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination.
Woods LA, Dolezal O, Ren B, Ryan JH, Peat TS, Poulsen SA
J Med Chem 59 2192-204 (2016)
PMID: 26882437

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

3 bound ligands:
Ligand ZN 1 x ZN
Ligand FMT 1 x FMT
Ligand XCZ 1 x XCZ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P21
Unit cell:
a: 42.01Å b: 41.166Å c: 71.816Å
α: 90° β: 104.07° γ: 90°
R-values:
R R work R free
0.171 0.171 0.187
Expression system: Escherichia coli

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Citations

8 review citations

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