[1]黄可君,张光亚.乙醇脱氢酶底物分子对接的优化[J].华侨大学学报(自然科学版),2013,34(3):298-302.[doi:10.11830/ISSN.1000-5013.2013.03.0298]
　HUANG Ke-jun,ZHANG Guang-ya.Optimization of Alcohol Dehydrogenase Molecular Docking[J].Journal of Huaqiao University(Natural Science),2013,34(3):298-302.[doi:10.11830/ISSN.1000-5013.2013.03.0298]
点击复制

乙醇脱氢酶底物分子对接的优化()
分享到：

《华侨大学学报（自然科学版）》[ISSN:1000-5013/CN:35-1079/N]

卷:
第34卷
期数:
2013年第3期
页码:
298-302
栏目:
出版日期:
2013-05-20

文章信息/Info

Title:
Optimization of Alcohol Dehydrogenase Molecular Docking
文章编号:
1000-5013(2013)03-0298-05
作者:
黄可君;  张光亚
华侨大学 化工学院, 福建 厦门 361021
Author(s):
HUANG Ke-jun;  ZHANG Guang-ya
College of Chemical Engineering, Huaqiao University, Xiamen 361021, China
关键词:
乙醇脱氢酶;  分子对接;  分子间作用力;  相关性分析
Keywords:
alcohol dehydrogenase;  molecular docking;  intermolecular forces;  correlation analysis
分类号:
Q554.903;Q811.212
DOI:
10.11830/ISSN.1000-5013.2013.03.0298
文献标志码:
A
摘要:
通过分子对接的方法,探寻乙醇脱氢酶催化底物脱氢时酶与底物分子的特定位点间存在作用力及其与底物亲和力之间的相关性.研究结果表明:影响乙醇脱氢酶催化底物与酶相互作用的主要因素并非是分子量或者分子间氢键的键能,而是分子间总的作用力及分子间形成氢键的个数,其相关系数可达0.63;辅酶及金属离子对酶与底物结合的抑制常数及结合位点具有十分显著的影响.
Abstract:
By using molecular docking, the correlation between the substrate affinity and the catalytic activity was found. The interactions between the substrate and the enzyme were also explored by the same way. The results indicated that the molecular weight or intermolecular hydrogen bond energy was not the major factor that influenced the interaction between the enzyme and the substrate, the major factor was the total intermolecular force and the number of hydrogen bonds between molecules, the correlation coefficiency was up to 0.63. Meanwhile, the coenzyme and metal ion showed a very significant impact on the inhibition constant and binding sites.

参考文献/References:

[1] HIDEHIKO H,NORIHO K,YUTAKA K,et al.Properties of an alcohol dehydrogenase from the hyperthermophilic archaeon Aeropyrum pernix K1[J].Journal of Bioscience and Bioengineering,2004,97(3):202-206.
[2] REID M F,FEWSON C A.Molecular characterization of microbial alcohol dehydrogenases[J].Critical Reviews in Microbiology,1994,20(1):13-56.
[3] ZHANG J,DUETZ W A,WITHOLT B,et al.Rapid identification of new bacterial alcohol dehydrogenases for(R)- and(S)-enantioselective reduction of β-ketoesters[J].Chemical Communications,2005,36(11):2120-2121.
[4] 鲍文娜.乙醇脱氢酶的克隆表达及生物活性分析[D].杭州:浙江大学,2007:6-23.
[5] 张晓霞,毛跟年,张云丽.乙醇脱氢酶应用研究现状[J].动物医学进展,2007,28(12):92-95.
[6] 林锦霞,张燎原,张光亚,等.计算机模拟短小芽孢杆菌木聚糖酶与底物木聚糖的对接[J].生物工程学报,2007,23(4):715-716.
[7] GAI Wei,ZHANG Yan-ling,AI Lu,et al.Screening of HMG-CoA reductase inhibitors from composite salvia miltiorrhiza using autodock[J].Chinese Journal of Natural Medicines,2010,8(1):51-56.
[8] 章媛,陈亚东.同源模建和分子对接研究HDAC1/HDAC8的选择性[J].物理化学学报,2010,26(6):1676-1686.
[9] 祝伟,彭谦.超高温菌酶构象的刚性和热稳定性的相互关系[J].生命的化学,2003,23(3):187-190.
[10] PENNACCHIO A,ESPOSITO L,ZAGARI A,et al.Role of tryptophan 95 in substrate specificity and structural stability of Sulfolobus solfataricus alcohol dehydrogenase[J].Extremophiles,2009,13(5):751-761.
[11] HU X,SHELVER W H.Docking studies of matrix metallo proteinase inhibitors: Zinc parameter optimization to improve the binding free energy prediction[J].Journal of Molecular Graphics and Modelling,2003,22(2):115-126.
[12] 赵文娜,邹建卫,蒋勇军,等.基于HPPK靶标酶的分子对接研究: 金属离子Mg2+的影响[J].化学学报,2005,63(5):434-438.
[13] RADIANINGTYASA H,WRIGHT P C.Alcohol dehydrogenases from thermophilic and hyperthermophilic archaea and bacteria[J].FEMS Microbiology,2003,27(5):593-616.
[14] STODDARD B L,Jr KOSHLAND D E.Prediction of the structure of a receptor-protein complex using a binary docking method[J].Nature,1992,358(27):774-776.
[15] 霍丹群,张云茹,侯长军.Acetobacter Z127乙醇脱氢酶的纯化及酶学性质[J].重庆大学学报:自然科学版,2006,29(4):65-68.
[16] PLEWCZYNSKI D,?AZNIEWSKI M,AUGUSTYNIAK R, et al.Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database[J].Journal of Computational Chemistry,2011,32(4):742-755.
[17] RICHARDS W G.From diatomics to drugs and dividends[J].Journal of Molecular Graphics and Modelling,2007,26(3):596-601.

相似文献/References:

[1]陈爱明,林毅.Ⅱ型抗癌晶体蛋白的芳香族氨基酸及其与抗肝癌活性间的关系[J].华侨大学学报(自然科学版),2012,33(4):408.[doi:10.11830/ISSN.1000-5013.2012.04.0408]
　CHEN Ai-ming,LIN Yi.Relationship Between Aromatic Amino Acids of Parasporin-2 and its Anti-Liver-Cancer Activity[J].Journal of Huaqiao University(Natural Science),2012,33(3):408.[doi:10.11830/ISSN.1000-5013.2012.04.0408]
[2]王立强,雷春花,邱飞,等.萘甲酰胺衍生物TW918的合成及体外活性考察[J].华侨大学学报(自然科学版),2015,36(3):309.[doi:10.11830/ISSN.1000-5013.2015.03.0309]
　WANG Li-qiang,LEI Chun-hua,QIU Fei,et al.Synthesis and In Vitro Activity of Naphthamide Derivatives TW918[J].Journal of Huaqiao University(Natural Science),2015,36(3):309.[doi:10.11830/ISSN.1000-5013.2015.03.0309]

备注/Memo

备注/Memo:
收稿日期: 2012-04-27
通信作者: 张光亚(1975-),男,教授,主要从事酶学与生物信息学的研究.E-mail:zhgyghh@hqu.edu.cn.
基金项目: 国家自然科学基金资助项目(20806031); 福建省自然科学基金资助项目(2009J01030); 福建省高校新世纪优秀人才支持计划项目(07176C02)
更新日期/Last Update: 2013-05-20