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An improved approach to the analysis of drug-protein binding by distance geometryThe calculation of side chain centers of coordinates and the subsequent generation of side chain-side chain and side chain-backbone distance matrices is suggested as an improved method for viewing interactions inside proteins and for the comparison of protein structures. The use of side chain distance matrices is demonstrated with free PTI, and the use of difference distance matrices for side chains is shown for free and trypsin-bound PTI as well as for the X-ray structures of trypsin complexes with PTI and with benzamidine. It is found that conformational variations are reflected in the side chain distance matrices much more than in the standard C-C distance representations.
Document ID
20040089128
Document Type
Reprint (Version printed in journal)
Authors
Goldblum, A. (Hebrew University of Jerusalem Israel)
Kieber-Emmons, T.
Rein, R.
Date Acquired
August 21, 2013
Publication Date
January 1, 1986
Publication Information
Publication: Journal of molecular structure
Volume: 134
ISSN: 0022-2860
Subject Category
Exobiology
Funding Number(s)
CONTRACT_GRANT: NSG-7305
Distribution Limits
Public
Copyright
Other
Keywords
NASA Discipline Exobiology
Non-NASA Center