Water molecules in a protein cavity detected by a statistical-mechanical theory.
Four water molecules confined in a small cavity of hen egg-white lysozyme were detected by means of the three-dimensional (3D) RISM theory, a statistical-mechanical theory of molecular solutions. This is the first theoretical realization of confined molecules in a protein without making nonsense tricks, such as placing the molecules in the space a priori. Possible impacts which the result may have on biochemistry and biophysics, including the molecular recognition, enzymatic reactions, etc., are discussed.
Imai
Takashi
T
Department of Bioscience and Bioinformatics, Ritsumeikan University, Kusatsu, Shiga 525-8577, Japan.
Hiraoka
Ryusuke
R
Kovalenko
Andriy
A
Hirata
Fumio
F
D000818:Animals; D001665:Binding Sites; D002645:Chickens; D008962:Models, Theoretical; D009113:Muramidase / Q000737:chemistry; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D014867:Water / Q000032:analysis / Q000737:chemistry*
D011506:Proteins; D014867:Water; C421864:hen egg lysozyme; D009113:Muramidase