Individual Contributions of the Aromatic Chromophores to the Near-UV Circular Dichroism in Class A β-lactamases: A Comparative Computational Analysis

Tatyana Karabencheva (1, 2) , Rossen Donev (3) , Kia Balali-Mood (4) , Christo Christov (2)

1 University of Bristol [Bristol]
2 UAB - Universitat Autònoma de Barcelona = Autonomous University of Barcelona = Universidad Autónoma de Barcelona
3 Swansea University
4 Advanced Protein Technologies

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 classA β-lactamases (from and 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 the most significant contributions to the total near-UV CD intensity exhibit Y251 and Y229. In the tryptophan-containing β-lactamases from and , 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.

Mots clés: class β-lactamase; rotational strength; excited states; aromatic chromophores; tyrosine and tryptophan chromophores; matrix method

Tatyana Karabencheva, Rossen Donev, Kia Balali-Mood, Christo Christov. Individual Contributions of the Aromatic Chromophores to the Near-UV Circular Dichroism in Class A β-lactamases: A Comparative Computational Analysis. Biophysical Chemistry, 2010, 151 (1-2), pp.39. ⟨10.1016/j.bpc.2010.05.003⟩. ⟨hal-00660026⟩