The mechanism of dehydration in chromophore maturation of wild-type green fluorescent protein: A theoretical study

被引：8

作者：

Ma, Yingying ^{[1
]}

Yu, Jian-Guo ^{[2
]}

Sun, Qiao ^{[3
]}

Li, Zhen ^{[3
]}

Smith, Sean C. ^{[4
]}

机构：

[1] Inner Mongolia Univ Technol, Hohhot 010051, Peoples R China

[2] Beijing Normal Univ, Coll Chem, Minist Educ, Key Lab Theoret & Computat Photochem, Beijing 100875, Peoples R China

[3] Soochow Univ, Sch Radiat Med & Radiat Protect, Suzhou 215123, Peoples R China

[4] Univ New S Wales, Sch Chem Engn, Integrated Mat Design Ctr, Sydney, NSW 2052, Australia

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 631卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Guanidinium of Arg96; Autocatalytic; beta-carbon anion of Tyr66; Reverse reaction; MOLECULAR-DYNAMICS; GFP; INTERMEDIATE; CYCLIZATION; VARIANTS; BOND;

D O I：

10.1016/j.cplett.2015.04.061

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An interesting aspect of the green fluorescent protein (GFP) is its autocatalytic chromophore maturation. Numerous experimental studies have indicated that dehydration is the last step in the chromophore maturation process of wild-type GFP. Based on the crystal structure of wild-type GFP, the mechanism of the reverse reaction of dehydration was investigated by using density functional theory (DFT) in this study. Our results proposed that the dehydration is exothermic. Moreover, the rate-limiting step of the mechanism is the proton on guanidinium of Arg96 transferring to the beta-carbon anion of Tyr66, which is consistent with the experimental observation. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：42 / 46

页数：5

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