DOMAIN COMMUNICATION IN THE DYNAMIC STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE

被引：125

作者：

HARTE, WE ^{[1
]}

SWAMINATHAN, S ^{[1
]}

MANSURI, MM ^{[1
]}

MARTIN, JC ^{[1
]}

ROSENBERG, IE ^{[1
]}

BEVERIDGE, DL ^{[1
]}

机构：

[1] BRISTOL MYERS SQUIBB CO,DIV PHARMACEUT RES & DEV,WALLINGFORD,CT 06492

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 1990年 / 87卷 / 22期

关键词：

D O I：

10.1073/pnas.87.22.8864

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

A dynamical model for the structure of the human immunodeficiency virus 1 (HIV-1) protease dimer in aqueous solution has been developed on the basis of molecular dynamics simulation. The model provides an accurate account of the crystal geometry and also a prediction of the structural reorganization expected to occur in the protein in aqueous solution compared to the crystalline environment. Analysis of the results by means of dynamical cross-correlation coefficients for atomic displacements indicates that domain-domain communication is present in the protein in the form of a molecular "cantilever" and is likely to be involved in enzyme function at the molecular level. The dynamical structure also suggests information that may ultimately be useful in understanding and further development of specific inhibitors of HIV-1 protease.

引用

页码：8864 / 8868

页数：5

共 18 条

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