TY - JOUR
T1 - Individual contributions of the aromatic chromophores to the near-UV Circular Dichroism in class A β-lactamases: A comparative computational analysis
AU - Karabencheva-Christova, Tatyana
AU - Donev, Rossen
AU - Balali-Mood, Kia
AU - Christov, Christo
PY - 2010/9
Y1 - 2010/9
N2 - Class A β-lactamases are enzymes which are responsible for the bacterial resistance against antibiotics and therefore are of great importance in rational inhibitor design. In this paper we comparatively analyze all the individual contributions of the aromatic chromophores in three class A β-lactamases (from Staphylococcus aureus, Streptomyces albus and Bacillus licheniformis) to their near-UV Circular Dichroism. The analysis is performed using recently developed procedure based on established theoretical method. We found that in β-lactamase from S. albus the most significant contributions to the total near-UV CD intensity exhibit Y251 and Y229. In the tryptophan-containing β-lactamases from B. licheniformis and S. albus, W229 and W251 express the strongest individual contributions. A comparative analysis of the individual contributions of conservative chromophores in class A enzymes namely W165, W210, W229, W251, Y97 and Y105 is presented.
AB - Class A β-lactamases are enzymes which are responsible for the bacterial resistance against antibiotics and therefore are of great importance in rational inhibitor design. In this paper we comparatively analyze all the individual contributions of the aromatic chromophores in three class A β-lactamases (from Staphylococcus aureus, Streptomyces albus and Bacillus licheniformis) to their near-UV Circular Dichroism. The analysis is performed using recently developed procedure based on established theoretical method. We found that in β-lactamase from S. albus the most significant contributions to the total near-UV CD intensity exhibit Y251 and Y229. In the tryptophan-containing β-lactamases from B. licheniformis and S. albus, W229 and W251 express the strongest individual contributions. A comparative analysis of the individual contributions of conservative chromophores in class A enzymes namely W165, W210, W229, W251, Y97 and Y105 is presented.
KW - rotational strength
KW - excited states
KW - aromatic chromophores
KW - tyrosine and tryptophan chromophores
KW - matrix method
U2 - 10.1016/j.bpc.2010.05.003
DO - 10.1016/j.bpc.2010.05.003
M3 - Article
SN - 0301-4622
VL - 151
SP - 39
EP - 45
JO - Biophysical Chemistry
JF - Biophysical Chemistry
IS - 1-2
ER -