3M67: Crystal Structure of Human Carbonic Anhydrase Isozyme II With 2- Chloro-5-[(6,7-dihydro-1h-[1,4]dioxino[2,3-f]benzimidazol-2- Ylsulfanyl)acetyl]benzenesulfonamide

Citation:
Abstract
A series of novel 2-chloro-5-[(1-benzimidazolyl- and 2-benzimidazolylsulfanyl)acetyl]benzene-sulfonamides were designed and synthesized. Their binding to recombinant human carbonic anhydrase (hCA) isozymes I, II, VII, and XIII was determined by isothermal titration calorimetry and thermal shift assay. The designed S-alkylated benzimidazole derivatives exhibited stronger binding than the indapamide-like N-alkylated benzimidazoles, with the K(d) reaching about 50-100 nM with drug-targeted hCAs VII and XIII. The cocrystal structures of selected compounds with hCA II were determined by X-ray crystallography, and structural features of the binding event were revealed.
PDB ID: 3M67Download
MMDB ID: 85906
PDB Deposition Date: 2010/3/15
Updated in MMDB: 2010/11 
Experimental Method:
x-ray diffraction
Resolution: 1.8  Å
Source Organism:
Similar Structures:
Biological Unit for 3M67: monomeric; determined by author and by software (PISA)
Molecular Components in 3M67
Label Count Molecule
Protein (1 molecule)
1
Carbonic Anhydrase 2
Molecule annotation
Chemicals (4 molecules)
1
1
2
1
3
2
* Click molecule labels to explore molecular sequence information.

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