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基质金属蛋白酶S1'结合袋的分子动力学模拟

Guogang TU,Jiaqi WANG,Shengtao XIONG,Binhai KUANG,Shaohua LI

Journal of China Pharmaceutical University（2013）

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Abstract
研究基质金属蛋白酶(MMPs)的S1'结合袋的分子动力学特点,并从分子水平上研究其对于设计特异性抑制剂的结构特点.对去除抑制剂后的MMP-7、MMP-2和MMP-3原酶进行长时间分子动力学模拟.结果显示,MMP-7和MMP-2的S1'结合袋处于关闭状态,而MMP-3的S1'结合袋处于半关闭状态,说明S1'结合袋环区的柔性在结合抑制剂时发挥了重要作用.
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Key words
molecular dynamics,matrix metalloproteinase,S'1 binding pocket
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