7QHR

Unexpected imidazole coordination to dirhodium tetraacetate complex in a protein environment: insights from X-ray crystallography and quantum chemistry

7QHR の概要

• エントリーDOI: 10.2210/pdb7qhr/pdb
• 分子名称: Ribonuclease pancreatic, tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II), octaaqua-dirhodium (II, II) fragment, ... (6 entities in total)
• 機能のキーワード: in-crystallo reactivity, protein metalation, dirhodium tetraacetate, hydrolase
• 由来する生物種: Bos taurus (cattle)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 29313.36

構造登録者

Loreto, D.,Merlino, A. (登録日: 2021-12-13, 公開日: 2022-06-08, 最終更新日: 2024-11-13)

主引用文献

Loreto, D.,Fasulo, F.,Munoz-Garcia, A.B.,Pavone, M.,Merlino, A.
Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum Chemistry.
Inorg.Chem., 61:8402-8405, 2022

PubMed Abstract: X-ray diffraction data demonstrate that the adduct formed upon the reaction of dirhodium(II,II) tetraacetate with RNase A reacts with imidazole, leading to the formation of an unexpected product with the imidazole that binds the dirhodium center at an equatorial site rather than an axial site. The origin of this result has been dissected using quantum-chemical calculations.

PubMed: 35609175
DOI: 10.1021/acs.inorgchem.2c01370

実験手法

X-RAY DIFFRACTION (1.4 Å)