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›› 2012, Vol. 29 ›› Issue (5): 605-613.DOI: 10.7523/j.issn.2095-6134.2012.5.005

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Insights into protein-protein interaction by free energy calculation for human MCL-1 with its BH3 α-helix complex

LIU Guang, LI Liang, ZHAO Run-Ning, CHEN Hang, LI Dan, HAN Ju-Guang   

  1. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China
  • Received:2011-04-22 Revised:2011-06-07 Online:2012-09-15

Abstract: MM-PBSA approach is applied to evaluate the binding affinities for the MCL-1 complexes with the wild-type and hydrocarbon-stapled MCL-1 BH3 peptides. The hydrophobic effect is the main contribution to the stabilization. Moreover, the interactions are reinforced by additional electrostatic interactions. This study gives insight into protein-protein interaction mechanism at the atomic level.

Key words: MCL-1, apoptosis, MD simulation

CLC Number: