Inhibitor-based validation of a homology model of the active-site of tripeptidyl peptidase II
| Autor: | Marijke Somers, Tamara A. Miskowski, Hans De Winter, Kavash Robert W, Henry J. Breslin |
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| Rok vydání: | 2005 |
| Předmět: |
Models
Molecular Serine Proteinase Inhibitors Stereochemistry Molecular Sequence Data In Vitro Techniques Aminopeptidases Sincalide Structure-Activity Relationship Catalytic Domain Computer Graphics Materials Chemistry Computer Simulation Amino Acid Sequence Homology modeling Physical and Theoretical Chemistry Dipeptidyl-Peptidases and Tripeptidyl-Peptidases Spectroscopy Sequence Homology Amino Acid biology Chemistry Serine Endopeptidases Tripeptidyl peptidase II Active site Computer Graphics and Computer-Aided Design Drug Design biology.protein Thermodynamics Pharmacophore Butabindide |
| Zdroj: | Journal of Molecular Graphics and Modelling. 23:409-418 |
| ISSN: | 1093-3263 |
| DOI: | 10.1016/j.jmgm.2004.11.009 |
| Popis: | A homology model of the active site region of tripeptidyl peptidase II (TPP II) was constructed based on the crystal structures of four subtilisin-like templates. The resulting model was subsequently validated by judging expectations of the model versus observed activities for a broad set of prepared TPP II inhibitors. The structure–activity relationships observed for the prepared TPP II inhibitors correlated nicely with the structural details of the TPP II active site model, supporting the validity of this model and its usefulness for structure-based drug design and pharmacophore searching experiments. |
| Databáze: | OpenAIRE |
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