关于金属结合蛋白中分子开关的计算研究：金属协调模型
日期：2022/03/30 - 2022/03/30
学术讲座：关于金属结合蛋白中分子开关的计算研究：金属协调模型
主讲人：Dr. Iogann Tolbatov
时间：2022年3月30日（周四）下午2:00-3:00
地点：via Feishu
讲座摘要
Investigation of the diverse evolutionary developed mechanisms enabling bacteria to maintain homeostasis and to be resistant to heavy metals is crucial for the discovery of novel strategies for their isolation and subsequent elimination from contaminated environments. For example, the metalloregulatory proteins pbrR identified in Cupriavidus metallidurans and golB in Salmonella enterica are the only characterized natural metalloproteins with special affinities toward Pb(II) and Au(I), respectively, as they bind these metals with at least a 1000-fold selectivity.
We have used the multiscale computational modelling for studying these proteins, employing either conventional parametrization of metal cations or their cationic dummy models in which part of the mass and charge of the metal ion are fractioned in a number of rigidly fixed sites anchored to the metal center (Figure 1).
Molecular dynamics simulations substantiated how conformations amenable for the metal complexation through the specialized structural motifs are formed. In agreement with available experimental data, we found that these metal-binding proteins control their affinity toward metal cations by conformational changes that affect the distances between residues at the binding sites and their protonation states, thus being able to switch on the metal-sequestration or release-prone states in response to external stimuli.
主讲人简介
Iogann Tolbatov was born in Krasnodar, Russia, in 1987, where he received his undergraduate degree from the Kuban State University. He obtained his M.Sc. and Ph.D. under the supervision of Prof. Sylwia Ptasinska and Prof. Daniel M. Chipman in the University of Notre Dame, USA. He has worked as postdoctoral researcher in Germany (University of Bonn), Italy (D'Annunzio University of Chieti – Pescara), France (University of Burgundy), and Spain (Institute of Chemical Research of Catalonia). His current research interests include various aspects of computational inorganic, bioinorganic, and organometallic chemistry, in particular, the in silico studies of transition metal based metallodrugs and metalloproteins.