タイトル | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors. |
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ジャーナル・号・ページ | J. Am. Chem. Soc., Vol. 139, Page 3417-3429, Year 2017 |
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掲載日 | 2017年1月10日 (構造データの登録日) |
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著者 | Spagnuolo, L.A. / Eltschkner, S. / Yu, W. / Daryaee, F. / Davoodi, S. / Knudson, S.E. / Allen, E.K. / Merino, J. / Pschibul, A. / Moree, B. ...Spagnuolo, L.A. / Eltschkner, S. / Yu, W. / Daryaee, F. / Davoodi, S. / Knudson, S.E. / Allen, E.K. / Merino, J. / Pschibul, A. / Moree, B. / Thivalapill, N. / Truglio, J.J. / Salafsky, J. / Slayden, R.A. / Kisker, C. / Tonge, P.J. |
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リンク | J. Am. Chem. Soc. / PubMed:28151657 |
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手法 | X線回折 |
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解像度 | 1.95 - 2.8 Å |
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構造データ | PDB-5mtp: Crystal structure of M. tuberculosis InhA inhibited by PT514 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-5mtq: Crystal structure of M. tuberculosis InhA inhibited by PT511 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-5mtr: Crystal structure of M. tuberculosis InhA inhibited by PT512 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-5ugs: Crystal structure of M. tuberculosis InhA inhibited by PT501 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å PDB-5ugt: Crystal structure of M. tuberculosis InhA inhibited by PT504 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-5ugu: Crystal structure of M. tuberculosis InhA inhibited by PT506 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å |
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化合物 | ChemComp-NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM
ChemComp-53K: 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
ChemComp-XT3: 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
ChemComp-XT0: 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
ChemComp-XT5: 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol
ChemComp-XTW: 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
ChemComp-XTV: 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
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由来 | mycobacterium tuberculosis cdc1551 (結核菌)![](img/tx_bacteria.gif) mycobacterium tuberculosis (結核菌)
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キーワード | OXIDOREDUCTASE / bacterial enoyl-ACP reductase / diphenylether / residence time |
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