Using Homology Modeling, Molecular Dynamics and Molecular Docking Techniques to Identify Inhibitor Binding Regions of Somatostatin Receptor 1

doi:10.1007/s40242-013-2103-1

高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (1): 139-143.doi: 10.1007/s40242-013-2103-1

Using Homology Modeling, Molecular Dynamics and Molecular Docking Techniques to Identify Inhibitor Binding Regions of Somatostatin Receptor 1

LAN Hai-nan¹, WANG Yue-xi², ZHENG Ming-zhu¹, HAN Wei-wei², ZHENG Xin¹

1. College of Animal Science and Technology, Jilin Agricultural University, Changchun 130118, P. R. China;
2. Key Laboratory for Molecular Enzymology and Engineering, Ministry of Education, Jilin University, Changchun 130012, P. R. China

收稿日期:2012-03-12 修回日期:2012-03-28 出版日期:2013-02-01 发布日期:2013-01-23
基金资助:
Supported by the National Basic Research Program of China(No.2012CB721003) and the National Natural Science Foundation of China(Nos.30871842, 20333050, 20073014).

Using Homology Modeling, Molecular Dynamics and Molecular Docking Techniques to Identify Inhibitor Binding Regions of Somatostatin Receptor 1

LAN Hai-nan¹, WANG Yue-xi², ZHENG Ming-zhu¹, HAN Wei-wei², ZHENG Xin¹

1. College of Animal Science and Technology, Jilin Agricultural University, Changchun 130118, P. R. China;
2. Key Laboratory for Molecular Enzymology and Engineering, Ministry of Education, Jilin University, Changchun 130012, P. R. China

Received:2012-03-12 Revised:2012-03-28 Online:2013-02-01 Published:2013-01-23
Supported by:
Supported by the National Basic Research Program of China(No.2012CB721003) and the National Natural Science Foundation of China(Nos.30871842, 20333050, 20073014).

摘要/Abstract

摘要：

The G protein coupled receptor(GPCR), one of the members in the superfamily, which consists of thousands of integral membrane proteins, exerts a wide variety of physiological functions and responses to a large portion of the drug targets. The 3D structure of somatostatin receptor 1(SSTR1) was modeled and refined by means of homology modeling and molecular dynamics simulation. This model was assessed by Verify-3D and Vadar, which confirmed the reliability of the refined model. The interaction between the inhibitor cysteamine, somatostatin(SST) and SSTR1 was investigated by a molecular docking program, Affinity. The binding module not only showed the crucial residues involved in the interaction, but also provided important information about the interaction between SSTR1 on the one hand and ligands on the other, which might be the significant evidence for the structure-based design.

关键词: Somatostatin receptor 1, Homology modeling, Docking

Abstract:

Key words: Somatostatin receptor 1, Homology modeling, Docking

LAN Hai-nan, WANG Yue-xi, ZHENG Ming-zhu, HAN Wei-wei, ZHENG Xin. Using Homology Modeling, Molecular Dynamics and Molecular Docking Techniques to Identify Inhibitor Binding Regions of Somatostatin Receptor 1[J]. 高等学校化学研究, 2013, 29(1): 139-143.

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Using Homology Modeling, Molecular Dynamics and Molecular Docking Techniques to Identify Inhibitor Binding Regions of Somatostatin Receptor 1

Using Homology Modeling, Molecular Dynamics and Molecular Docking Techniques to Identify Inhibitor Binding Regions of Somatostatin Receptor 1

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