› 4kap

X-ray diffraction
1.45Å resolution

The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

Released:
DOI: 10.2210/pdb4kap/pdb
PDB entry 4kap coloured by chain, front view.
PDB entry 4kap coloured by chain, side view.
PDB entry 4kap coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The binding of benzoarylsulfonamide ligands to human carbonic anhydrase is insensitive to formal fluorination of the ligand.
Lockett MR, Lange H, Breiten B, Heroux A, Sherman W, Rappoport D, Yau PO, Snyder PW, Whitesides GM
Angew Chem Int Ed Engl 52 7714-7 (2013)
PMID: 23788494

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: 28.98 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00918 (Residues: 5-260; Coverage: 99%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

2 bound ligands:
Ligand ZN 1 x ZN
Ligand 1QV 1 x 1QV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P21
Unit cell:
a: 42.527Å b: 41.578Å c: 72.593Å
α: 90° β: 104.62° γ: 90°
R-values:
R R work R free
0.193 0.191 0.222
Expression system: Escherichia coli BL21(DE3)

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Citations

7 review citations

Molecular recognition in chemical and biological systems.
Persch et al. (2015)
6 more