› 1if7

X-ray diffraction
1.98Å resolution

Carbonic Anhydrase II Complexed With (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide

Released:
DOI: 10.2210/pdb1if7/pdb
PDB entry 1if7 coloured by chain, front view.
PDB entry 1if7 coloured by chain, side view.
PDB entry 1if7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Combinatorial computational method gives new picomolar ligands for a known enzyme.
Grzybowski BA, Ishchenko AV, Kim CY, Topalov G, Chapman R, Christianson DW, Whitesides GM, Shakhnovich EI
Proc Natl Acad Sci U S A 99 1270-3 (2002)
PMID: 11818565

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
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

3 bound ligands:
Ligand ZN 1 x ZN
Ligand HG 1 x HG
Ligand SBR 1 x SBR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P21
Unit cell:
a: 42.8Å b: 41.8Å c: 73.4Å
α: 90° β: 104.7° γ: 90°
R-values:
R R work R free
0.214 0.214 0.294
Expression system: Escherichia coli

Quick links

Citations

10 review citations

Carbonic anhydrase inhibitors.
Supuran et al. (2003)
9 more

6 mentions without citation

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