Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain Using the PM6 Method

Hiroshi KAGAWAa*, Hiroto KIKUCHIa, Qi GAOb and Toshikiho OGIHARAc

aPhysics Laboratory, Nippon Medical School
2-297-2 Kosugi, Kawasaki, Kanagawa 211-0063, Japan
bMitsubishi Chemical Group Science and Technology Research Center, Inc.
1000 Kamoshida, Aoba, Yokohama, Kanagawa 227-8502, Japan
cDepartment of General Science, School of Veterinary Medicine, Azabu University
1-17-71 Fuchinobe, Sagamihara, Kanagawa 229-8501, Japan

(Received: July 28, 2009; Accepted for publication: September 8, 2009)

Dedicated to the late Prof. Kazuhide MORI.

  Previously, our research group carried out molecular orbital studies of the interaction between MgATP and the myosin motor domain using the PM3 method of MOPAC97. In this study, we present recalculation results obtained using the PM6 method of MOPAC2009 and discuss the problems that may be encountered in further studies. Previous research carried out by our group in this field is introduced briefly. Furthermore, it is proposed that the increase in the distance between Pg and the bridging O atom bound to Pb initiates the dissociation of g-phosphate from ATP. Our results demonstrate that semi-empirical molecular orbital methods are useful in studying the chemical reactions underlying the initial step of ATP hydrolysis in the myosin motor domain.

キーワード: Semi-empirical molecular orbital method, MOPAC, PM3, PM6, Myosin, ATP, Hydrolysis

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