Modeling study of the influences of the aromatic transitions and the local environment on the far-UV rotational strengths in TEM-1 beta-lactamase.
Rotational strengths in the far-UV of TEM-1 beta-lactamase have been investigated with two theoretical models based on the matrix method. The first model excludes, and a second includes, effects of the local electrostatic interactions on the chromophore energies. Special attention is given to the contributions of the aromatic side-chain chromophores, and the mechanisms of generation of rotational strengths are analyzed. The sensitivity of the computational models with respect to the structural changes of the protein are discussed. [Figure: see text].
Christov
Christo
C
Institute of Organic Chemistry, Bulgarian Academy of Sciences, Sofia, 1113, Bulgaria. ch@orgchm.bas.bg
Tielens
Frederik
F
Mirazchiiski
Miroslav
M
D004220:Disulfides / Q000737:chemistry / Q000378:metabolism; D008024:Ligands; D008958:Models, Molecular; D017434:Protein Structure, Tertiary; D013056:Spectrophotometry, Ultraviolet; D055672:Static Electricity; D014466:Ultraviolet Rays; D001618:beta-Lactamases / Q000737:chemistry* / Q000378:metabolism
D004220:Disulfides; D008024:Ligands; D001618:beta-Lactamases; C034413:beta-lactamase TEM-1