Analysis of correlations between energy and residue fluctuations in native proteins and determination of specific sites for binding
Physical Review Letters, cilt.102, sa.8, 2009 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 102 Sayı: 8
- Basım Tarihi: 2009
- Doi Numarası: 10.1103/physrevlett.102.088103
- Dergi Adı: Physical Review Letters
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Boğaziçi Üniversitesi Adresli: Evet
Özet
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. © 2009 The American Physical Society.