タイトル | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71 |
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ジャーナル・号・ページ | J. Mol. Recognit., Vol. 29, Page 520-527, Year 2016 |
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掲載日 | 2015年6月15日 (構造データの登録日) |
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著者 | Zhang, L. / Huang, G. / Cai, Q. / Zhao, C. / Tang, L. / Ren, H. / Li, P. / Li, N. / Huang, J. / Chen, X. ...Zhang, L. / Huang, G. / Cai, Q. / Zhao, C. / Tang, L. / Ren, H. / Li, P. / Li, N. / Huang, J. / Chen, X. / Guan, Y. / You, H. / Chen, S. / Li, J. / Lin, T. |
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リンク | J. Mol. Recognit. / PubMed:27185390 |
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手法 | X線回折 |
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解像度 | 1.49 - 2.75 Å |
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構造データ | PDB-5c1u: Crystal structure of EV71 3C Proteinase in complex with Compound Xb 手法: X-RAY DIFFRACTION / 解像度: 1.49 Å PDB-5c1x: Crystal structure of EV71 3C Proteinase in complex with Compound VIII 手法: X-RAY DIFFRACTION / 解像度: 1.86 Å PDB-5c1y: Crystal structure of EV71 3C Proteinase in complex with Compound 1 手法: X-RAY DIFFRACTION / 解像度: 1.97 Å PDB-5c20: Crystal structure of EV71 3C Proteinase in complex with Compound 2 手法: X-RAY DIFFRACTION / 解像度: 2.75 Å |
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化合物 | ChemComp-GHV: (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide
ChemComp-GHX: (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
ChemComp-GHY: propan-2-yl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
ChemComp-GHZ: 2-methylpropyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
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由来 | - enterovirus a71 (エンテロウイルス)
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キーワード | HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / CYSTEINE PROTEINASE / INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX |
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