タイトル | Toward G protein-coupled receptor structure-based drug design using X-ray lasers. |
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ジャーナル・号・ページ | Iucrj, Vol. 6, Page 1106-1119, Year 2019 |
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掲載日 | 2019年7月12日 (構造データの登録日) |
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著者 | Ishchenko, A. / Stauch, B. / Han, G.W. / Batyuk, A. / Shiriaeva, A. / Li, C. / Zatsepin, N. / Weierstall, U. / Liu, W. / Nango, E. ...Ishchenko, A. / Stauch, B. / Han, G.W. / Batyuk, A. / Shiriaeva, A. / Li, C. / Zatsepin, N. / Weierstall, U. / Liu, W. / Nango, E. / Nakane, T. / Tanaka, R. / Tono, K. / Joti, Y. / Iwata, S. / Moraes, I. / Gati, C. / Cherezov, V. |
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リンク | Iucrj / PubMed:31709066 |
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手法 | X線回折 |
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解像度 | 1.85 - 3.4 Å |
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構造データ | PDB-6prz: XFEL beta2 AR structure by ligand exchange from Alprenolol to Alprenolol. 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å PDB-6ps0: XFEL beta2 AR structure by ligand exchange from Alprenolol to Carazolol. 手法: X-RAY DIFFRACTION / 解像度: 3.4 Å PDB-6ps1: XFEL beta2 AR structure by ligand exchange from Alprenolol to Timolol. 手法: X-RAY DIFFRACTION / 解像度: 3.2 Å PDB-6ps2: XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol. 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-6ps3: XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol. 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-6ps4: XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551. 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-6ps5: XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol. 手法: X-RAY DIFFRACTION / 解像度: 2.9 Å PDB-6ps6: XFEL beta2 AR structure by ligand exchange from Timolol to Timolol. 手法: X-RAY DIFFRACTION / 解像度: 2.7 Å PDB-6ps7: XFEL A2aR structure by ligand exchange from LUF5843 to ZM241385. 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-6ps8: XFEL MT1R structure by ligand exchange from agomelatine to 2-phenylmelatonin. 手法: X-RAY DIFFRACTION / 解像度: 3.3 Å |
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化合物 | ChemComp-TIM: (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol / チモロ-ル / 薬剤*YM
ChemComp-CVD: (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL / (S)-カルベジロ-ル / 薬剤*YM
ChemComp-JRZ: (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol
ChemComp-ZMA: 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol / ZM-241385 / アンタゴニスト*YM
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由来 | - homo sapiens (ヒト)
- enterobacteria phage t4 (ファージ)
- escherichia coli (大腸菌)
- pyrococcus abyssi (strain ge5 / orsay) (古細菌)
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キーワード | MEMBRANE PROTEIN / GPCR / COMPLEX-LCP method / SBDD / drug design / XFEL / LCP-SFX / Ligand Exchange / Alprenolol / b2AR / beta2AR / Carazolol / Timolol / cavedilol / ICI-118551. b2AR / Propranolol / Luf5843 / ZM241385 / A2aAR / Agomelatine / 2-phenyl melatonin / MT1 |
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