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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丝氨酸消旋酶（hSR）的三维结构,并利用profile-3D和procheck方法评估了模型的可靠性.在此基础上用分子对接程序（affinity）将多肽类抑制剂A和B分别与hSR进行对接,获得了其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此类抑制剂与hSR的具体结合方式,明确了hSR与此类抑制剂结合时起重要作用的氨基酸残基,为基于人类丝氨酸消旋酶三维结构的药物设计提供重要的参考信息.
英文摘要：
The three dimensional structure of human serine racemase （hSR） was modeled and refined using homology modeling and molecular dynamics simulation. This model was assessed by profile-3D and procheck, which confirmed that the refined model was reliable. Complex structures of peptide inhibitors with hSR were obtained and investigated through ligand-receptor docking studies by a molecular docking program, affinity. The binding pattern predicted by the affinity module revealed that important residues interacted with the peptide inhibitors and the module provided further refinement of the hSR/inhibitor binding interaction that may be used as a basis for new structure-based design efforts.
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