caa a22 4500 378861662 CHVBK 20180305123348.0 cr unu---uuuuu 161128e20030101xx s 000 0 eng 10.1351/pac200375112405 doi (NATIONALLICENCE)gruyter-10.1351/pac200375112405 Fragment molecular orbital study of the binding energy of ligands to the estrogen receptor [Elektronische Daten] [Kaori Fukuzawa, Kazuo Kitaura, K. Nakata, Tsuguchika Kaminuma, T. Nakano] We examined the published data for the binding affinity of typical ligands to the α-subtype of the human estrogen receptor with use of an approximate molecular orbital method applicable to interacting molecular clusters. An ab initio procedure for "molecular fragments" proposed recently to deal with such macromolecules as proteins was applied to the molecular orbital calculations. The receptor protein was primarily modeled using 50 amino acid residues surrounding the ligand. For a few ligand-receptor complexes, the binding energy was also calculated with use of 241 amino acid residues contained in the entire binding domain. No significant difference was found in the calculated binding energy between the complex modeled with ligand-surrounding 50 amino acids and that with residues of the entire domain. The calculated binding energy was correlated very well with the published relative binding affinity for typical ligands. © 2013 Walter de Gruyter GmbH, Berlin/Boston Fukuzawa Kaori Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut Kitaura Kazuo Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut Nakata K. Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut Kaminuma Tsuguchika Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut Nakano T. Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut Pure and Applied Chemistry De Gruyter 75/11-12(2003-01-01), 2405-2410 0033-4545 75:11-12<2405 2003 75 pac https://doi.org/10.1351/pac200375112405 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1351/pac200375112405 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fukuzawa Kaori Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut NATIONALLICENCE 700 1- Kitaura Kazuo Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut NATIONALLICENCE 700 1- Nakata K. Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut NATIONALLICENCE 700 1- Kaminuma Tsuguchika Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut NATIONALLICENCE 700 1- Nakano T. Fuji Research Institute Corporation, 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan; National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan; Chem-Bio Informatics Society, 4-3-16 Yoga #301, Setagaya-ku, Tokyo 158-0097, Japan aut NATIONALLICENCE 773 0- Pure and Applied Chemistry De Gruyter 75/11-12(2003-01-01), 2405-2410 0033-4545 75:11-12<2405 2003 75 pac CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter