Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess

2.50
Hdl Handle:
http://hdl.handle.net/10547/294673
Title:
Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess
Authors:
De Rienzo, F.; Grant, Guy H.; Menziani, M.C.
Abstract:
A quantitative rationalisation of the effect of specific amino acids on the recognition process and redox characteristics of plastocyanin towards cytochrome f, as determined by point mutation experiments, has been attempted in this study. To achieve this goal we derived theoretical descriptors directly from the three-dimensional structure of the plastocyanin mutants, in the same manner as it is usually done for small drug-like molecules. The protein descriptors computed can be related to: (a) the electrostatic and dipole-dipole interactions, effective at long distance; (b) polar interactions whose features are encoded by charged partial surface area descriptors; (c) the propensity of the surface residues to form hydrogen bonding interactions; and (d) dispersion and repulsive interactions. Moreover, an estimation of mutation-dependent variation of redox potential observed has been obtained by electrostatic free energy calculations. The quantitative structure-activity relationship (QSAR) models offer structural interpretation of the point mutation experiment responses and can be of help in the design of new protein engineering experiments.
Citation:
De Rienzo, F., Grant, G.H. and Menziani, M.C. (2002) 'Theoretical Descriptors for the quantitative rationalisation of plastocyanin mutants', Journal of Computer-Aided Molecular Design, 16(7),pp. 501-509.
Publisher:
Springer
Journal:
Journal of Computer-Aided Molecular Design
Issue Date:
2002
URI:
http://hdl.handle.net/10547/294673
DOI:
10.1023/A:1021299214149
Additional Links:
http://link.springer.com/article/10.1023/A%3A1021299214149
Type:
Article
Language:
en
ISSN:
1573-4951
Appears in Collections:
Cell and Cryobiology Research Group

Full metadata record

DC FieldValue Language
dc.contributor.authorDe Rienzo, F.en_GB
dc.contributor.authorGrant, Guy H.en_GB
dc.contributor.authorMenziani, M.C.en_GB
dc.date.accessioned2013-06-26T14:03:23Z-
dc.date.available2013-06-26T14:03:23Z-
dc.date.issued2002-
dc.identifier.citationDe Rienzo, F., Grant, G.H. and Menziani, M.C. (2002) 'Theoretical Descriptors for the quantitative rationalisation of plastocyanin mutants', Journal of Computer-Aided Molecular Design, 16(7),pp. 501-509.en_GB
dc.identifier.issn1573-4951-
dc.identifier.doi10.1023/A:1021299214149-
dc.identifier.urihttp://hdl.handle.net/10547/294673-
dc.description.abstractA quantitative rationalisation of the effect of specific amino acids on the recognition process and redox characteristics of plastocyanin towards cytochrome f, as determined by point mutation experiments, has been attempted in this study. To achieve this goal we derived theoretical descriptors directly from the three-dimensional structure of the plastocyanin mutants, in the same manner as it is usually done for small drug-like molecules. The protein descriptors computed can be related to: (a) the electrostatic and dipole-dipole interactions, effective at long distance; (b) polar interactions whose features are encoded by charged partial surface area descriptors; (c) the propensity of the surface residues to form hydrogen bonding interactions; and (d) dispersion and repulsive interactions. Moreover, an estimation of mutation-dependent variation of redox potential observed has been obtained by electrostatic free energy calculations. The quantitative structure-activity relationship (QSAR) models offer structural interpretation of the point mutation experiment responses and can be of help in the design of new protein engineering experiments.en_GB
dc.language.isoenen
dc.publisherSpringeren_GB
dc.relation.urlhttp://link.springer.com/article/10.1023/A%3A1021299214149en_GB
dc.subjectfunctional propertiesen_GB
dc.subjectplastocyaninen_GB
dc.subjectpoint mutationsen_GB
dc.subjectredox-proteinsen_GB
dc.titleTheoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiessen
dc.typeArticleen
dc.identifier.journalJournal of Computer-Aided Molecular Designen_GB
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