タイトル | In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity. |
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ジャーナル・号・ページ | J. Mol. Biol., Vol. 426, Page 2045-2058, Year 2014 |
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掲載日 | 2012年12月8日 (構造データの登録日) |
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著者 | Brown, C.S. / Lee, M.S. / Leung, D.W. / Wang, T. / Xu, W. / Luthra, P. / Anantpadma, M. / Shabman, R.S. / Melito, L.M. / Macmillan, K.S. ...Brown, C.S. / Lee, M.S. / Leung, D.W. / Wang, T. / Xu, W. / Luthra, P. / Anantpadma, M. / Shabman, R.S. / Melito, L.M. / Macmillan, K.S. / Borek, D.M. / Otwinowski, Z. / Ramanan, P. / Stubbs, A.J. / Peterson, D.S. / Binning, J.M. / Tonelli, M. / Olson, M.A. / Davey, R.A. / Ready, J.M. / Basler, C.F. / Amarasinghe, G.K. |
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リンク | J. Mol. Biol. / PubMed:24495995 |
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手法 | X線回折 |
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解像度 | 1.413 - 2.291 Å |
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構造データ | PDB-4ibb: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.752 Å PDB-4ibc: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.745 Å PDB-4ibd: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.84 Å PDB-4ibe: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4ibf: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 2.291 Å PDB-4ibg: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.413 Å PDB-4ibi: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.473 Å PDB-4ibj: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.54 Å PDB-4ibk: Ebola virus VP35 bound to small molecule 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å |
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化合物 | ChemComp-1DK: {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
ChemComp-12G: {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
ChemComp-1DL: 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid
ChemComp-11Y: 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid
ChemComp-1D5: (4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}phenyl)acetic acid
ChemComp-1D6: {4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
ChemComp-1D8: 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
ChemComp-1D9: 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
ChemComp-1DE: 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorothiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
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由来 | - ebola virus (エボラウイルス)
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キーワード | TRANSCRIPTION/TRANSCRIPTION inhibitor / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / Interferon inhibitory domain / TRANSCRIPTION-TRANSCRIPTION inhibitor complex / interferon inhibitor domain |
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