Computational Study of the Three-Dimensional Structure of N-Acetyltransferase 2–Acetyl Coenzyme A Complex
スポンサーリンク
概要
- 論文の詳細を見る
N-Acetyltransferase 2 (NAT2) is one of the most important polymorphic drug-metabolizing enzymes and plays a significant role in individual differences of drug efficacies and/or side effects. Coenzyme A (CoA) is a cofactor in the experimentally determined crystal structure of NAT2, although the acetyl source of acetylation reactions catalyzed by NAT is not CoA, but rather acetyl CoA. In this study, the three-dimensional structure of NAT2, including acetyl CoA, was calculated using molecular dynamics simulation. By substituting acetyl CoA for CoA the amino acid residue Gly286, which is known to transform into a glutamate residue by NAT2*7A and NAT2*7B, comes close to the cofactor binding site. In addition, the binding pocket around the sulfur atom of acetyl CoA expanded in the NAT2–acetyl CoA complex.
- 日本薬学会の論文
著者
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Oda Akifumi
Faculty of Pharm Sci, Tohoku Pharm Univ
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Takahashi Ohgi
Faculty of Pharm Sci, Tohoku Pharm Univ
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Takahashi Ohgi
Faculty Of Pharm Sci Tohoku Pharm Univ
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Kobayashi Kana
Faculty of Letters, Keio University
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Oda Akifumi
Faculty Of Pharm Sci Tohoku Pharm Univ:institute For Protein Research Osaka Univ
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Oda Akifumi
Faculty Of Pharmaceutical Sciences Tohoku Pharmaceutical University
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Kobayashi Kana
Faculty Of Letters Keio University
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Kobayashi Kana
Faculty Of Pharmaceutical Sciences Tohoku Pharmaceutical University
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Oda Akifumi
Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University
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KOBAYASHI Kana
Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University
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