A Fast Algorithm to Compute Conical Pockets in Proteins. Application to the Structural Characterization of γ‐Carbonic Anhydrases. Issue 10 (12th April 2017)

• Record Type: Journal Article
• Authors: Petitjean, Michel
• Is Part Of: Molecular informatics. Volume 36:Issue 10(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-04-12
• Subjects: Algorithm -- conical protein pockets -- carbonic anhydrases -- Delaunay triangulation; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201600155
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: Some major proteins families, such as carbonic anhydrases (CAs), have a conical cavity at the active site. No algorithm was available to compute conical cavities, so we needed to design one. The fast algorithm we designed let us show on a set of 717 CAs extracted from the PDB database that γ ‐CAs are characterized by active site cavity cone angles significantly larger than those of α ‐CAs and β ‐CAs: the generatrix‐axis angles are greater than 60° for the γ ‐CAs while they are smaller than 50° for the other CAs. Free binaries of the CONICA software implementing the algorithm are available through a software repository at http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html Abstract :