2XTK: Chia1 From Aspergillus Fumigatus In Complex With Acetazolamide

Citation:
Abstract
Chitin is an essential structural component of the fungal cell wall. Chitinases are thought to be important for fungal cell wall remodelling, and inhibition of these enzymes has been proposed as a potential strategy for development of novel anti-fungals. The fungal pathogen Aspergillus fumigatus possesses two distinct multi-gene chitinase families. Here we explore acetazolamide as a chemical scaffold for the inhibition of an A. fumigatus 'plant-type' chitinase. A co-crystal structure of AfChiA1 with acetazolamide was used to guide synthesis and screening of acetazolamide analogues that yielded SAR in agreement with these structural data. Although acetazolamide and its analogues are weak inhibitors of the enzyme, they have a high ligand efficiency and as such are interesting leads for future inhibitor development.
PDB ID: 2XTKDownload
MMDB ID: 94563
PDB Deposition Date: 2010/10/11
Updated in MMDB: 2011/10
Experimental Method:
x-ray diffraction
Resolution: 2  Å
Source Organism:
Similar Structures:
Biological Unit for 2XTK: monomeric; determined by author and by software (PISA)
Molecular Components in 2XTK
Label Count Molecule
Protein (1 molecule)
1
Class III Chitinase Chia1
Molecule annotation
Chemicals (10 molecules)
1
1
2
9
* Click molecule labels to explore molecular sequence information.

Citing MMDB
.