› 4knn

X-ray diffraction
1.4Å resolution

Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide

Released:
DOI: 10.2210/pdb4knn/pdb
PDB entry 4knn coloured by chain, front view.
PDB entry 4knn coloured by chain, side view.
PDB entry 4knn coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII.
Čapkauskaitė E, Zubrienė A, Smirnov A, Torresan J, Kišonaitė M, Kazokaitė J, Gylytė J, Michailovienė V, Jogaitė V, Manakova E, Gražulis S, Tumkevičius S, Matulis D
Bioorg Med Chem 21 6937-47 (2013)
PMID: 24103428

Function and Biology Details

Reaction catalysed: 
H(2)CO(3) = CO(2) + 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-185360 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 13 Chains: A, B
Molecule details ›
Chains: A, B
Length: 263 amino acids
Theoretical weight: 29.61 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q8N1Q1 (Residues: 1-262; Coverage: 100%)
Gene name: CA13
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

6 bound ligands:
Ligand ZN 2 x ZN
Ligand E1F 2 x E1F
Ligand CIT 2 x CIT
Ligand EDO 3 x EDO
Ligand ACY 3 x ACY
Ligand PEG 1 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Spacegroup: P212121
Unit cell:
a: 56.182Å b: 57.47Å c: 159.467Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.166 0.191
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Applications of isothermal titration calorimetry - the research and technical developments from 2011 to 2015.
Falconer RJ. (2016)
1 more

2 mentions without citation

Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
Smirnov et al. (2018)
1 more