Model Building Study of Complex Structures Using NMR Chemical Shift Change Information
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概要
- 論文の詳細を見る
Upon tight binding of two molecules, it is frequently observed that NMR chemical shifts change significantly. We propose a novel method that incorporates this information in the model building procedure, so that the atomic model of the complex structure is built without human manipulation. When the chemical shift of an atom is changed significantly, we call it an active atom. Then, we have added a heuristic restraint in the simulated annealing procedure. It gives no penalty when the active atom of a molecule is near at least one of active atoms in the other molecule, but it imposes a large penalty when the active atom is far from the other molecule. The structures of the individual molecules are formed and maintained by the intramolecular distance restraints. Results are shown for a model of an SH3 domain with a polyproline peptide, in which the complex structure can be rebuilt with both a rigid and a flexible ligand peptide.
- 日本学士院の論文
著者
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Nakamura Haruki
Department Of Applied Physics Faculty Of Engineering The University Of Tokyo
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Nakamura H
Osaka Medical Center For Cancer & Cardiovascular Diseases Osaka Jpn
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Higo Junichi
Department Of Physics Faculty Of Science Kyushu University
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HEGER Andreas
Technische Universität Braunschweig
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HIGO Junichi
Department of Bioinformatics, Biomolecular Engineering Research Institute
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HEGER Andreas
Technische Universität Braunschweig
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