- Title
- Study of protein complexes via homology modeling, applied to cysteine proteases and their protein inhibitors:
- Creator
- Tastan Bishop, Özlem, Kroon, Matthys
- Date
- 2011
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/148070
- Identifier
- vital:38707
- Identifier
- DOI: 10.1007/s00894-011-0990-y
- Description
- This paper develops and evaluates large-scale calculation of 3D structures of protein complexes by homology modeling as a promising new approach for protein docking. The complexes investigated were papain-like cysteine proteases and their protein inhibitors, which play numerous roles in human and parasitic metabolisms. The structural modeling was performed in two parts. For the first part (evaluation set), nine crystal structure complexes were selected, 1325 homology models of known complexes were rebuilt by various templates including hybrids, allowing an analysis of the factors influencing the accuracy of the models. The important considerations for modeling the interface were protease coverage and inhibitor sequence identity. In the second part (study set), the findings of the evaluation set were used to select appropriate templates to model novel cysteine protease-inhibitor complexes from human and malaria parasites Plasmodium falciparum and Plasmodium vivax. The energy scores, considering the evaluation set, indicate that the models are of high accuracy.
- Format
- 10 pages, pdf
- Language
- English
- Relation
- Journal of molecular modeling, Bishop, Ö.T. and Kroon, M., 2011. Study of protein complexes via homology modeling, applied to cysteine proteases and their protein inhibitors. Journal of molecular modeling, 17(12), pp.3163-3172., Journal of molecular modeling volume 17 number 12 3163 3172 March 2011 0948-5023
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the SpringerLink Terms on Use statement (https://link.springer.com/termsandconditions)
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Collections
RU Research Unit in Bioinformatics (RUBi)
Tastan Bishop, Ozlem (Prof)
RU Department of Biochemistry, Microbiology and Biotechnology
SDG 03. Good Health and Well-Being
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