Electrostatic and Hydrophobic Interactions in SARS Coronavirus Main Proteinase Dimer

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (6): 542-549. Previous Articles Next Articles

SARS冠状病毒主要蛋白酶二聚体静电和疏水效应的研究

郑柯文, 俞庆森, 王艳花, 张兵, 胡桂香

浙江大学宁波理工学院药物分子设计与营养工程重点实验室, 宁波, 315100

投稿日期:2003-09-01 修回日期:2003-11-28 发布日期:2014-02-18
通讯作者: 胡桂香,E-mail:hugx@nit.net.cn;Tel.:0574-88229517. E-mail:hugx@nit.net.cn

Electrostatic and Hydrophobic Interactions in SARS Coronavirus Main Proteinase Dimer

ZHENG Ke-Wen, YU Qing-Sen, WANG Yan-Hua, ZHANG Bing, HU Gui-Xiang

Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100

Received:2003-09-01 Revised:2003-11-28 Published:2014-02-18

Abstract

The crystal structures of the three coronavirus main proteinases, SARS 3CL, HCoV 3CL and TGEV 3CL, are used to study the electrostatic and hydrophobic interactions between two monomers. The continuum model and the finite difference Poisson-Boltzmann (FDPB) method were used to calculate the electrostatic potentials on the interface of the three dimers. In each dimer, the two monomers exhibit apparent electrostatic complementarity and the electrostatic interaction energies are very similar among the dimers. The solvent accessible surface model was applied for the molecular surface and hydrophobicity. The hydrophobic distributions were similar for the three proteinases. Seventy-four percent area of SARS 3CL proteinase surface is hydrophobic which is the main drive of dimer formation. The similar hydrophobic desolvation free energies indicate that electrostatic interaction energies are very similar among the three coronavirus main proteinase dimers.

Key words: SARS coronavirus 3CL proteinase, electrostatic interaction, hydrophobic effect, dimer

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ZHENG Ke-Wen, YU Qing-Sen, WANG Yan-Hua, ZHANG Bing, HU Gui-Xiang. Electrostatic and Hydrophobic Interactions in SARS Coronavirus Main Proteinase Dimer[J]. Acta Chimica Sinica, 2004, 62(6): 542-549.

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SARS冠状病毒主要蛋白酶二聚体静电和疏水效应的研究

Electrostatic and Hydrophobic Interactions in SARS Coronavirus Main Proteinase Dimer

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