スギモリ キミカズ
  杉森 公一
   所属   高等教育推進センター
   職種   教授
言語種別 英語
発行・発表の年月 2013
形態種別 学術論文
査読 査読あり
標題 An Approach to Water Molecule Dynamics Associated with Motion of Catalytic Moiety
執筆形態 共著
掲載誌名 4TH INTERNATIONAL SYMPOSIUM ON SLOW DYNAMICS IN COMPLEX SYSTEMS: KEEP GOING TOHOKU
出版社・発行元 AMER INST PHYSICS
巻・号・頁 1518,pp.610-613
国際共著 国際共著
著者・共著者 Hideto Shimahara,Kimikazu Sugimori,Muhmad Koyimatu,Hidemi Nagao,Tadayasu Ohkubo,Yuji Kobayashi
概要 A water bridge composed of several water molecules between the catalytic moieties, His(64) and the zinc-bound solvent, in human carbonic anhydrase II (hCAII) is disrupted when the inhibitor acetazolamide (ACZ) binds to the zinc ion, according to the crystallographic structure of the ACZ-hCAII complex. In this structure, the ACZ methyl group is far (similar to 10 angstrom) from the His(64). However, this binding causes an H-1 NMR chemical shift change (similar to 1 ppm) in His(64) in solution. This suggests two alternative mechanisms: a) the ACZ methyl group may be closer to His(64) in the complex in solution, compared to the crystal, or b) the disruption of the water bridge might cause the His(64) to move or behave in a different manner. The binding of ACZ to the enzyme in solution was examined by observing the NMR signals of the C-13-labeled ACZ methyl group in the ACZ-hCAII complex.
DOI 10.1063/1.4794643
ISSN 0094243X