タイトル | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. |
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ジャーナル・号・ページ | Proc. Natl. Acad. Sci. USA, Vol. 120, Page e2216342120-e2216342120, Year 2023 |
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掲載日 | 2022年8月28日 (構造データの登録日) |
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著者 | Thompson, A.A. / Harbut, M.B. / Kung, P.P. / Karpowich, N.K. / Branson, J.D. / Grant, J.C. / Hagan, D. / Pascual, H.A. / Bai, G. / Zavareh, R.B. ...Thompson, A.A. / Harbut, M.B. / Kung, P.P. / Karpowich, N.K. / Branson, J.D. / Grant, J.C. / Hagan, D. / Pascual, H.A. / Bai, G. / Zavareh, R.B. / Coate, H.R. / Collins, B.C. / Cote, M. / Gelin, C.F. / Damm-Ganamet, K.L. / Gholami, H. / Huff, A.R. / Limon, L. / Lumb, K.J. / Mak, P.A. / Nakafuku, K.M. / Price, E.V. / Shih, A.Y. / Tootoonchi, M. / Vellore, N.A. / Wang, J. / Wei, N. / Ziff, J. / Berger, S.B. / Edwards, J.P. / Gardet, A. / Sun, S. / Towne, J.E. / Venable, J.D. / Shi, Z. / Venkatesan, H. / Rives, M.L. / Sharma, S. / Shireman, B.T. / Allen, S.J. |
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リンク | Proc. Natl. Acad. Sci. USA / PubMed:37098070 |
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手法 | X線回折 |
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解像度 | 1.28 - 1.77 Å |
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構造データ | PDB-8ea5: NKG2D complexed with inhibitor 1a 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-8ea6: NKG2D complexed with inhibitor 3e 手法: X-RAY DIFFRACTION / 解像度: 1.73 Å PDB-8ea7: NKG2D complexed with inhibitor 3g 手法: X-RAY DIFFRACTION / 解像度: 1.28 Å PDB-8ea8: NKG2D complexed with inhibitor 4a 手法: X-RAY DIFFRACTION / 解像度: 1.77 Å PDB-8ea9: NKG2D complexed with inhibitor 4d 手法: X-RAY DIFFRACTION / 解像度: 1.58 Å PDB-8eaa: NKG2D complexed with inhibitor 4e 手法: X-RAY DIFFRACTION / 解像度: 1.57 Å PDB-8eab: NKG2D complexed with inhibitor 4f 手法: X-RAY DIFFRACTION / 解像度: 1.44 Å |
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化合物 | ChemComp-VN8: (3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione
ChemComp-VMB: N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
ChemComp-VMH: (4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
ChemComp-VML: N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
ChemComp-VMQ: N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
ChemComp-VMW: N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
ChemComp-VN2: N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
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由来 | homo sapiens (ヒト)
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キーワード | IMMUNOSUPPRESSANT/INHIBITOR / NKG2D / Immune System / IMMUNOSUPPRESSANT-INHIBITOR complex / IMMUNOSUPPRESSANT |
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