Sergi Burguera, Akshay Kumar Sahu, Michael Jordan Chávez Romero, Himansu S. Biswal and Antonio Bauzá
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引用次数: 0
摘要
蛋白质数据库(PDB)调查揭示了涉及锰中心和蛋白质残基的非共价接触。这些接触的几何特征与位于 Mn-O/N 配位键(σ孔)沿线的低电子密度位点与属于 TYR、SER 或 HIS 残基的孤对(称为马特雷键 (MaB))之间的相互作用一致。我们利用 PBE0-D3/def2-TZVP 理论水平的计算来研究这种相互作用的强度并揭示其物理本质。我们希望本文介绍的结果能为从事生物无机化学研究,尤其是蛋白质-金属对接研究的科学家们提供新的见解,帮助他们了解过渡金属-路易斯碱的相互作用,并提供一个回顾性的视角来进一步理解这一关键过渡金属离子的结构和功能意义。
Manganese matere bonds in biological systems: PDB inspection and DFT calculations†
A Protein Data Bank (PDB) survey has revealed noncovalent contacts involving Mn centres and protein residues. Their geometrical features are in line with the interaction between low electron density sites located along the Mn–O/N coordination bonds (σ-holes) and the lone pairs belonging to TYR, SER or HIS residues, known as a matere bond (MaB). Calculations at the PBE0-D3/def2-TZVP level of theory were used to investigate the strength and shed light on the physical nature of the interaction. We expect the results presented herein will be useful for those scientists working in the fields of bioinorganic chemistry, particulary in protein–metal docking, by providing new insights into transition metal⋯Lewis base interactions as well as a retrospective point of view to further understand the structural and functional implications of this key transition metal ion.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.