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TU Guogang, WANG Jiaqi, XIONG Shengtao, KUANG Binhai, LI Shaohua. Molecular dynamics simulation of matrix metalloproteinases S′1 binding pocket[J]. Journal of China Pharmaceutical University, 2013, 44(3): 219-222. DOI: 10.11665/j.issn.1000-5048.20130306
Citation: TU Guogang, WANG Jiaqi, XIONG Shengtao, KUANG Binhai, LI Shaohua. Molecular dynamics simulation of matrix metalloproteinases S′1 binding pocket[J]. Journal of China Pharmaceutical University, 2013, 44(3): 219-222. DOI: 10.11665/j.issn.1000-5048.20130306
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Molecular dynamics simulation of matrix metalloproteinases S′1 binding pocket

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  • To study the dynamic behavior of matrix metalloproteinases(MMPs)S′1 binding pocket, and the structural properties relevant for the design of specific inhibitors at the molecular level, long-time molecular dynamics simulation of apo proteases of MMP-7, MMP-2 and MMP-3 were performed. It was found that the S′1 binding pocket of MMP-7 and MMP-2 was closed, while S′1 binding pocket of MMP-3 was semi-closed. Thus, the flexibility of S′1 binding pocket loop region may play an important role in binding inhibitors.
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