タイトル | Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 59, Page 3272-3302, Year 2016 |
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掲載日 | 2015年10月22日 (構造データの登録日) |
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著者 | Kavanagh, M.E. / Coyne, A.G. / McLean, K.J. / James, G.G. / Levy, C.W. / Marino, L.B. / de Carvalho, L.P. / Chan, D.S. / Hudson, S.A. / Surade, S. ...Kavanagh, M.E. / Coyne, A.G. / McLean, K.J. / James, G.G. / Levy, C.W. / Marino, L.B. / de Carvalho, L.P. / Chan, D.S. / Hudson, S.A. / Surade, S. / Leys, D. / Munro, A.W. / Abell, C. |
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リンク | J. Med. Chem. / PubMed:27002486 |
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手法 | X線回折 |
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解像度 | 1.624 - 2.5 Å |
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構造データ | PDB-5edt: Crystal structure of Mycobacterium tuberculosis CYP121 in complex with LIG9 手法: X-RAY DIFFRACTION / 解像度: 2.45 Å PDB-5ibd: Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 24a 手法: X-RAY DIFFRACTION / 解像度: 1.77 Å PDB-5ibe: Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25a 手法: X-RAY DIFFRACTION / 解像度: 1.624 Å PDB-5ibf: Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 19a 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-5ibg: Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25b 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5ibh: Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26h 手法: X-RAY DIFFRACTION / 解像度: 2.0201 Å PDB-5ibi: Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26a 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5ibj: Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 6 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å |
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化合物 | ChemComp-GGJ: 4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
ChemComp-69R: 4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
ChemComp-69T: 4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol
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由来 | mycobacterium tuberculosis h37rv (結核菌)![](img/tx_bacteria.gif) mycobacterium tuberculosis (結核菌)
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キーワード | OXIDOREDUCTASE / cytochrome P450 / CYP121 / Mycobacterium tuberculosis / fragment-based drug discovery / Mycobacterium tuberculosis CYP121 / Fragment based inhibitor screening / Mycobacterium tuberculosis CYP121 Fragment based inhibitor screening |
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