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Physical quantity of residue electrostatic energy in flavin mononucleotide binding protein dimer.

Abstract：

:The electrostatic (ES) energy of each residue was for the first time quantitatively evaluated in a flavin mononucleotide binding protein (FBP). A residue electrostatic energy (RES) was obtained as the sum of the ES energies between atoms in each residue and all other atoms in the FBP dimer using atomic coordinates obtained by a molecular dynamics (MD) simulation. ES is one of the most important energies among the interaction energies in a protein. It is determined from the RES, the residues which mainly contribute to stabilize the structure of each subunit, and the binding energy between two subunits can be estimated. The RES of all residues in subunit A (Sub A) and subunit B (Sub B) were attractive forces, even though the residues contain net negative or positive charges. This reveals that the ES energies of any of the residues can contribute to stabilize the protein structure. The total binding ES energy over all residues among the subunits was distributed between -0.2 to -1.2 eV (mean = -0.67 eV) from the MD simulation time.

journal_name

Comput Biol Chem

journal_title

Computational biology and chemistry

authors

Nunthaboot N,Nueangaudom A,Lugsanangarm K,Pianwanit S,Kokpol S,Tanaka F

doi

10.1016/j.compbiolchem.2018.01.001

subject

Has Abstract

pub_date

2018-02-01 00:00:00

pages

96-104

eissn

1476-9271

issn

1476-928X

pii

S1476-9271(17)30776-4

journal_volume

72

pub_type

杂志文章

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