PMID: 11916424Mar 28, 2002Paper

Heme distortions in sperm-whale carbonmonoxy myoglobin: correlations between rotational strengths and heme distortions in MD-generated structures

Journal of the American Chemical Society
Christoph KieflRobert W Woody

Abstract

We have investigated the effects of heme rotational isomerism in sperm-whale carbonmonoxymyoglobin using computational techniques. Several molecular dynamics simulations have been performed for the two rotational isomers A and B, which are related by a 180 degrees rotation around the alpha-gamma axis of the heme, of sperm-whale carbonmonoxy myoglobin in water. Both neutron diffraction and NMR structures were used as starting structures. In the absence of an experimental structure, the structure of isomer B was generated by rotating the heme in the structure of isomer A. Distortions of the heme from planarity were characterized by normal coordinate structural decomposition and by the angle of twist of the pyrrole rings from the heme plane. The heme distortions of the neutron diffraction structure were conserved in the MD trajectories, but in the NMR-based trajectories, where the heme distortions are less well defined, they differ from the original heme deformations. The protein matrix induced similar distortions on the hemes in orientations A and B. Our results suggest that the binding site prefers a particular macrocycle conformation, and a 180 degrees rotation of the heme does not significantly alter the protein's preference f...Continue Reading

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Citations

Aug 11, 1998·Trends in Biochemical Sciences·Z Kelman, J Hurwitz
Dec 7, 2007·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Roman Davydov, Brian M Hoffman
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Apr 19, 2008·Journal of the American Chemical Society·Gennaro PescitelliRobert W Woody
May 11, 2006·Journal of the American Chemical Society·Géraldine MaheutJean-Claude Marchon
Jul 3, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Irina OsadchukEric Clot
Dec 4, 2014·The Journal of Physical Chemistry. B·Leah A Pandiscia, Reinhard Schweitzer-Stenner

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