5CJF: The Crystal Structure Of The Human Carbonic Anhydrase Xiv In Complex With A 1,1'-biphenyl-4-sulfonamide Inhibitor

Citation:
Abstract
New 1,1'-biphenylsulfonamides were synthesized and evaluated as inhibitors of the ubiquitous human carbonic anhydrase isoforms I, II, IX, XII, and XIV using acetazolamide (AAZ) as reference compound. The sulfonamides 1-21 inhibited all the isoforms, with Ki values in the nanomolar range of concentration, and were superior to AAZ against all of them. X-ray crystallography and molecular modeling studies on the adducts that compound 20, the most potent hCA XIV inhibitor of the series (Ki = 0.26 nM), formed with the five hCAs, provided insight into the molecular determinants responsible for the high affinity of this molecule toward the target enzymes. The results pave the way to the development of 1.1'-biphenylsulfonamides as a new class of highy potent hCA XIV inhibitors.
PDB ID: 5CJFDownload
MMDB ID: 133921
PDB Deposition Date: 2015/7/14
Updated in MMDB: 2015/12
Experimental Method:
x-ray diffraction
Resolution: 1.83  Å
Source Organism:
Similar Structures:
Biological Unit for 5CJF: monomeric; determined by author and by software (PISA)
Molecular Components in 5CJF
Label Count Molecule
Protein (1 molecule)
1
Carbonic Anhydrase 14(Gene symbol: CA14)
Molecule annotation
Chemicals (10 molecules)
1
1
2
1
3
2
4
1
5
2
6
1
7
2
* Click molecule labels to explore molecular sequence information.

Citing MMDB
.