Analysis of Correlations between Energy and Residue Fluctuations in Native Proteins and Determination of Specific Sites for Binding | Zendy

Türkan Haliloğlu | Zendy; Burak Erman | Zendy

Open Access

Analysis of Correlations between Energy and Residue Fluctuations in Native Proteins and Determination of Specific Sites for Binding

Author(s) -

Türkan Haliloğlu,

Burak Erman

Publication year - 2009

Publication title -

physical review letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.688

H-Index - 673

eISSN - 1079-7114

pISSN - 0031-9007

DOI - 10.1103/physrevlett.102.088103

Subject(s) - residue (chemistry) , gaussian , binding energy , binding site , protease , biophysics , physics , statistical physics , chemistry , computational biology , biology , biochemistry , computational chemistry , enzyme , atomic physics

The Gaussian network model is used to derive the correlations between energy and residue fluctuations in native proteins. Residues are identified that respond strongly to energy fluctuations and that display correlations with the remaining residues of the protein at the highest modes. We postulate that these residues are located at specific sites for drug binding. We test the validity of this postulate on a data set of 33 structurally distinct proteins in the unbound state. Detailed results are presented for drug binding to the HIV protease

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