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中文摘要：
利用同源模建和分子动力学模拟方法构建了人类2-氨基3-羧基粘康酸6-半醛脱羧酶（hACMSD）的三维结构,并利用Profile-3D和Procheck等方法评估了模型的可靠性.在此基础上,用分子对接程序（Affinity）,将其底物2-氨基3-羧基粘康酸6-半醛（ACMS）和抑制剂喹啉酸（QA）分别与hACMSD进行对接,获得了复合物结构的理论模型.通过配体与受体之间相互作用能和结构分析给出了底物和抑制剂的具体结合方式,明确了hACMSD与底物和抑制剂结合时起重要作用的氨基酸残基.
英文摘要：
The three dimensional structure of human 2-amino 3-carboxymuconate 6-semialdehyde Decarboxylase（hACMSD）was modeled and refined with homology modeling and molecular dynamics.And then,this model was assessed by Profile-3D and Procheck,which confirmed the refined model was reliable.The complex structures of the substrate or inhibitor with hACMSD were obtained and investigated through ligand-receptor docking studies by means of Affinity.The binding pattern predicted by the Affinity module reveals some important residues interacted with substrate or inhibitor,and provides a further refinement of the hACMSD/inhibitor binding interaction as a basis for new structure-based design efforts.
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