7QHR

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

Summary for 7QHR

Entry DOI	10.2210/pdb7qhr/pdb
Descriptor	Ribonuclease pancreatic, tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II), octaaqua-dirhodium (II, II) fragment, ... (6 entities in total)
Functional Keywords	in-crystallo reactivity, protein metalation, dirhodium tetraacetate, hydrolase
Biological source	Bos taurus (cattle)
Total number of polymer chains	2
Total formula weight	29313.36
Authors	Loreto, D.,Merlino, A. (deposition date: 2021-12-13, release date: 2022-06-08, Last modification date: 2024-11-13)
Primary citation	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 Cited by 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 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.4 Å)

Structure validation