タイトル | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity. |
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ジャーナル・号・ページ | Proc. Natl. Acad. Sci. USA, Vol. 120, Page e2222073120-e2222073120, Year 2023 |
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掲載日 | 2022年12月22日 (構造データの登録日) |
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著者 | Fritschi, C.J. / Anang, S. / Gong, Z. / Mohammadi, M. / Richard, J. / Bourassa, C. / Severino, K.T. / Richter, H. / Yang, D. / Chen, H.C. ...Fritschi, C.J. / Anang, S. / Gong, Z. / Mohammadi, M. / Richard, J. / Bourassa, C. / Severino, K.T. / Richter, H. / Yang, D. / Chen, H.C. / Chiu, T.J. / Seaman, M.S. / Madani, N. / Abrams, C. / Finzi, A. / Hendrickson, W.A. / Sodroski, J.G. / Smith III, A.B. |
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リンク | Proc. Natl. Acad. Sci. USA / PubMed:36961924 |
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手法 | X線回折 |
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解像度 | 1.88 - 2.47 Å |
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構造データ | PDB-8fly: HIV-1 gp120 complex with BNM-III-170 手法: X-RAY DIFFRACTION / 解像度: 2.04 Å PDB-8flz: HIV-1 gp120 complex with CJF-III-049-S 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-8fm0: HIV-1 gp120 complex with CJF-III-214 手法: X-RAY DIFFRACTION / 解像度: 2.08 Å PDB-8fm2: HIV-1 gp120 complex with CJF-III-289 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-8fm3: HIV-1 gp120 complex with CJF-III-288 手法: X-RAY DIFFRACTION / 解像度: 2.11 Å PDB-8fm4: HIV-1 gp120 complex with CJF-IV-047 手法: X-RAY DIFFRACTION / 解像度: 2.18 Å PDB-8fm5: HIV-1 gp120 complex with DY-III-065 手法: X-RAY DIFFRACTION / 解像度: 1.88 Å PDB-8fm7: HIV-1 gp120 complex with CJF-III-192 手法: X-RAY DIFFRACTION / 解像度: 2.34 Å PDB-8fm8: HIV-1 gp120 complex with CJF-IV-046 手法: X-RAY DIFFRACTION / 解像度: 2.47 Å |
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化合物 | ChemComp-5VG: ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
ChemComp-7IT: N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
ChemComp-Y1O: methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
ChemComp-Y1X: ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
ChemComp-Y26: propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
ChemComp-Y2K: 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
ChemComp-Y2E: 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
ChemComp-Y2O: benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
ChemComp-Y1T: (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
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由来 | - hiv-1 06tg.ht008 (ヒト免疫不全ウイルス)
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キーワード | VIRAL PROTEIN/INHIBITOR / retrovirus / gp120 / entry inhibitor / structure-based drug design / small molecule / antiretroviral therapy / VIRAL PROTEIN-INHIBITOR complex |
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