Fractal analysis of flexibility of enzyme active sites

doi:10.3969/j.issn.0438-1157.2013.02.035

CIESC Journal ›› 2013, Vol. 64 ›› Issue (2): 671-675.DOI: 10.3969/j.issn.0438-1157.2013.02.035

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Fractal analysis of flexibility of enzyme active sites

PENG Xin¹, ZHANG Yuwei¹, WANG Mengfan¹, QI Wei^1,2, SU Rongxin^1,2, HE Zhimin^1,2

1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China;
2. State of Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, China

Received:2012-08-13 Revised:2012-09-30 Online:2013-02-05 Published:2013-02-05
Supported by:
supported by the National Natural Science Foundation of China(20976125, 31071509) and the Science and Technology Commission Program of Tianjin(10JCYBJC05100).

酶活性部位柔性的分形分析

彭鑫¹, 张雨薇¹, 王梦凡¹, 齐崴^1,2, 苏荣欣^1,2, 何志敏^1,2

1. 天津大学化工学院,天津 300072;
2. 化学工程联合国家重点实验室,天津 300072

通讯作者: 何志敏
作者简介:彭鑫(1986—),男,博士研究生。
基金资助:
国家自然科学基金项目(20976125,31071509);天津市应用基础研究计划面上项目(10JCYBJC05100)。

Abstract

Abstract: Fractal geometry provides a mathematical formalism for describing complex spatial and dynamical structures.Therefore the enzyme molecules with irregular and self-similar structure can be studied thoroughly based on the fractal theory.In this paper the principle of box-counting dimension was used to investigate the impact of temperature and inhibitor on the structural changes of global enzymes and active sites of enzymes.The results suggested that the fractal dimension of enzyme molecule was greater than the fractal dimension of its active site.With increasing temperature, the calculated box-counting dimensions of global enzymes and their active sites all increased, especially for active sites.When enzyme was combined to the inhibitor, the dimensions of global enzymes did not change obviously, while the dimensions of active sites all decreased, indicating the decline of complexity for active sites.

Key words: fractal dimensions, protein, box-counting dimension, active site, structure

关键词: 分形维数, 蛋白质, 盒维数, 活性部位, 结构

CLC Number:

Q617
Q811.4

PENG Xin, ZHANG Yuwei, WANG Mengfan, QI Wei, SU Rongxin, HE Zhimin. Fractal analysis of flexibility of enzyme active sites[J]. CIESC Journal, 2013, 64(2): 671-675.

彭鑫, 张雨薇, 王梦凡, 齐崴, 苏荣欣, 何志敏. 酶活性部位柔性的分形分析[J]. 化工学报, 2013, 64(2): 671-675.

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Fractal analysis of flexibility of enzyme active sites

酶活性部位柔性的分形分析

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