› 1xq0

X-ray diffraction
1.76Å resolution

Structure of human carbonic anhydrase II with 4-[(3-bromo-4-O-sulfamoylbenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]-triazole

Released:
DOI: 10.2210/pdb1xq0/pdb
PDB entry 1xq0 coloured by chain, front view.
PDB entry 1xq0 coloured by chain, side view.
PDB entry 1xq0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
First crystal structures of human carbonic anhydrase II in complex with dual aromatase-steroid sulfatase inhibitors.
Lloyd MD, Thiyagarajan N, Ho YT, Woo LW, Sutcliffe OB, Purohit A, Reed MJ, Acharya KR, Potter BV
Biochemistry 44 6858-66 (2005)
PMID: 15865431

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 domain:

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: 259 amino acids
Theoretical weight: 29.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00918 (Residues: 2-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

2 bound ligands:
Ligand ZN 2 x ZN
Ligand 4TR 1 x 4TR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SRS BEAMLINE PX14.1
Spacegroup: P212121
Unit cell:
a: 42.551Å b: 72.656Å c: 75.103Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.196 0.194 0.209
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Carbonic anhydrase as a model for biophysical and physical-organic studies of proteins and protein-ligand binding.
Krishnamurthy et al. (2008)
2 more

3 mentions without citation

Assessment of programs for ligand binding affinity prediction.
Kim et al. (2008)
2 more