› 4mdl

X-ray diffraction
1.52Å resolution

Meta Carborane Carbonic Anhydrase Inhibitor

Released:
DOI: 10.2210/pdb4mdl/pdb
PDB entry 4mdl coloured by chain, front view.
PDB entry 4mdl coloured by chain, side view.
PDB entry 4mdl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Carborane-based carbonic anhydrase inhibitors.
Brynda J, Mader P, Šícha V, Fábry M, Poncová K, Bakardiev M, Grüner B, Cígler P, Řezáčová P
Angew Chem Int Ed Engl 52 13760-3 (2013)
PMID: 24307504

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: 258 amino acids
Theoretical weight: 29.07 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00918 (Residues: 3-260; Coverage: 99%)
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 MBO 1 x MBO
Ligand 25Y 1 x 25Y
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: Cu FINE FOCUS
Spacegroup: P21
Unit cell:
a: 42.13Å b: 41.707Å c: 72.013Å
α: 90° β: 104.18° γ: 90°
R-values:
R R work R free
0.159 0.158 0.184

Quick links

Citations

7 review citations

Retroviral proteases and their roles in virion maturation.
Konvalinka et al. (2015)
6 more

1 mention without citation

Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.
De Simone et al. (2017)