6PLB

Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimida zol-2-ylidene)(eta5-pentamethylcyclopentadienyl)iridium(III) with HEWL

6PLB の概要

• エントリーDOI: 10.2210/pdb6plb/pdb
• 分子名称: Lysozyme, 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole, SODIUM ION, ... (4 entities in total)
• 機能のキーワード: metal-based, anticancer, ruthenium, nhc, carbene, lysozyme, metallodrug, benzimidazole, dimethylbenzimidazole, hydrolase
• 由来する生物種: Gallus gallus (Chicken)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 14863.23

構造登録者

Sullivan, M.P.,Hartinger, C.G.,Goldstone, D.C. (登録日: 2019-06-30, 公開日: 2020-11-25, 最終更新日: 2024-11-06)

主引用文献

Sullivan, M.P.,Cziferszky, M.,Tolbatov, I.,Truong, D.,Mercadante, D.,Re, N.,Gust, R.,Goldstone, D.C.,Hartinger, C.
Probing the Paradigm of Promiscuity for N-Heterocyclic Carbene Complexes and their Protein Adduct Formation.
Angew.Chem.Int.Ed.Engl., 2021

PubMed Abstract: Metal complexes can be considered a "paradigm of promiscuity" when it comes to their interactions with proteins. They often form adducts with a variety of donor atoms in an unselective manner. We have characterized the adducts formed between a series of isostructural N-heterocyclic carbene (NHC) complexes with Ru, Os, Rh, and Ir centers and the model protein hen egg white lysozyme by X-ray crystallography and mass spectrometry. Distinctive behavior for the metal compounds was observed with the more labile Ru and Rh complexes targeting mainly a surface l-histidine moiety through cleavage of p-cymene or NHC co-ligands, respectively. In contrast, the more inert Os and Ir derivatives were detected abundantly in an electronegative binding pocket after undergoing ligand exchange of a chlorido ligand for an amino acid side chain. Computational studies supported the binding profiles and hinted at the role of the protein microenvironment for metal complexes eliciting selectivity for specific binding sites on the protein.

PubMed: 34196088
DOI: 10.1002/anie.202106906

実験手法

X-RAY DIFFRACTION (1.3 Å)