Emergence of allostery through reorganization of protein residue network architecture

被引:3
|
作者
Samanta, Riya [1 ]
Sanghvi, Neel [1 ]
Beckett, Dorothy [2 ,3 ]
Matysiak, Silvina [1 ]
机构
[1] Univ Maryland, Fischell Dept Bioengn, College Pk, MD 20742 USA
[2] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA
[3] Natl Inst Gen Med Sci, Biophys Biomed Technol & Comp Biol Div, NIH, Bethesda, MD 20892 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2023年 / 158卷 / 08期
关键词
BIOTIN HOLOENZYME SYNTHETASE; ESCHERICHIA-COLI REPRESSOR; REPLICA EXCHANGE; BIRA GENE; LIGASE; CONSERVATION; GROMACS; BINDING; ORDER; BIOSYNTHESIS;
D O I
10.1063/5.0136010
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
Despite more than a century of study, consensus on the molecular basis of allostery remains elusive. A comparison of allosteric and non-allosteric members of a protein family can shed light on this important regulatory mechanism, and the bacterial biotin protein ligases, which catalyze post-translational biotin addition, provide an ideal system for such comparison. While the Class I bacterial ligases only function as enzymes, the bifunctional Class II ligases use the same structural architecture for an additional transcription repression function. This additional function depends on allosterically activated homodimerization followed by DNA binding. In this work, we used experimental, computational network, and bioinformatics analyses to uncover distinguishing features that enable allostery in the Class II biotin protein ligases. Experimental studies of the Class II Escherichia coli protein indicate that catalytic site residues are critical for both catalysis and allostery. However, allostery also depends on amino acids that are more broadly distributed throughout the protein structure. Energy-based community network analysis of representative Class I and Class II proteins reveals distinct residue community architectures, interactions among the communities, and responses of the network to allosteric effector binding. Bioinformatics mutual information analyses of multiple sequence alignments indicate distinct networks of coevolving residues in the two protein families. The results support the role of divergent local residue community network structures both inside and outside of the conserved enzyme active site combined with distinct inter-community interactions as keys to the emergence of allostery in the Class II biotin protein ligases.
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收藏
页数:15
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