The side-on copper(I) nitrosyl geometry in copper nitrite reductase is due to steric interactions with isoleucine-257

Inorganic Chemistry
Anna Merkle, Nicolai Lehnert

Abstract

Density functional theory calculations were used to investigate the binding mode of copper(I) nitrosyl (Cu(I)-NO) in copper nitrite reductase (CuNIR). The end-on Cu(I)-NO geometry (2) was found to be the global energy minimum, while the side-on binding mode (1) corresponds to a local minimum. Isoleucine-257 severely interacts sterically with the Cu(I)-NO unit when bound end-on but not in the side-on case. In addition, the side-on geometry is also stabilized by a hydrogen bond between aspartic acid-98 and NO, estimated to be approximately 3 kcal/mol. The steric constraint of the CuNIR active site is mainly responsible for the observed side-on coordination of NO in the CuNIR crystal structure. We speculate that a small conformational change of the active site that slightly changes the position of isoleucine-257 would allow NO to bind end-on. This explains the observed end-on binding of NO to copper(I) when CuNIR is in solution.

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Citations

Dec 3, 2013·Journal of Biochemistry·Yohta FukudaTsuyoshi Inoue
Dec 15, 2015·Biochemistry·Masami Lintuluoto, Juha M Lintuluoto
Jan 6, 2016·Biochemistry·Cornelius Y TaabazuingMichael J Knapp
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Aug 8, 2018·Acta Crystallographica. Section D, Structural Biology·Yohta FukudaTsuyoshi Inoue
Sep 16, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Anna C Merkle, Nicolai Lehnert
May 2, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Karla Furtado AndrianiRenato Luis Tame Parreira
Feb 12, 2020·Proceedings of the National Academy of Sciences of the United States of America·Yohta FukudaTaro Tamada
Mar 15, 2019·IUCrJ·Diederik Johannes OppermanFelix Martín Ferroni
Jun 8, 2021·Chemical Science·Michael A HoughS Samar Hasnain
Jan 17, 2015·Biochemistry·Yan LiJ Bernholc
Jan 3, 2019·Journal of the American Chemical Society·Subrata KunduTimothy H Warren
Oct 5, 2021·Acta Crystallographica. Section D, Structural Biology·Gabriela C Schröder, Flora Meilleur

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