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Article Dans Une Revue Molecular Informatics Année : 2017

A Fast Algorithm to Compute Conical Pockets in Proteins. Application to the Structural Characterization of γ -Carbonic Anhydrases

Résumé

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 gamma-CAs are characterized by active site cavity cone angles significantly larger than those of alpha-CAs and beta-CAs: the generatrix-axis angles are greater than 60 degrees for the gamma-CAs while they are smaller than 50 degrees 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

Dates et versions

hal-02129118 , version 1 (14-05-2019)

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Copyright (Tous droits réservés)

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Michel Petitjean. A Fast Algorithm to Compute Conical Pockets in Proteins. Application to the Structural Characterization of γ -Carbonic Anhydrases. Molecular Informatics, 2017, 36 (10), pp.1600155. ⟨10.1002/minf.201600155⟩. ⟨hal-02129118⟩
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