› 6b59

X-ray diffraction
1.64Å resolution

Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide

Released:
DOI: 10.2210/pdb6b59/pdb
PDB entry 6b59 coloured by chain, front view.
PDB entry 6b59 coloured by chain, side view.
PDB entry 6b59 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases.
Nocentini A, Bua S, Lomelino CL, McKenna R, Menicatti M, Bartolucci G, Tenci B, Di Cesare Mannelli L, Ghelardini C, Gratteri P, Supuran CT
ACS Med Chem Lett 8 1314-1319 (2017)
PMID: 29259754

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: 257 amino acids
Theoretical weight: 28.93 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00918 (Residues: 4-260; Coverage: 99%)
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 CQS 1 x CQS
Ligand GOL 1 x GOL
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CHESS BEAMLINE F1
Spacegroup: P21
Unit cell:
a: 42.646Å b: 41.667Å c: 72.633Å
α: 90° β: 104.18° γ: 90°
R-values:
R R work R free
0.142 0.14 0.171
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Carbonic anhydrase inhibitors as antitumor/antimetastatic agents: a patent review (2008-2018).
Nocentini et al. (2018)
1 more