タイトル | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 65, Page 3473-3517, Year 2022 |
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掲載日 | 2021年11月3日 (構造データの登録日) |
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著者 | Begnini, F. / Geschwindner, S. / Johansson, P. / Wissler, L. / Lewis, R.J. / Danelius, E. / Luttens, A. / Matricon, P. / Carlsson, J. / Lenders, S. ...Begnini, F. / Geschwindner, S. / Johansson, P. / Wissler, L. / Lewis, R.J. / Danelius, E. / Luttens, A. / Matricon, P. / Carlsson, J. / Lenders, S. / Konig, B. / Friedel, A. / Sjo, P. / Schiesser, S. / Kihlberg, J. |
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リンク | J. Med. Chem. / PubMed:35108001 |
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手法 | X線回折 |
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解像度 | 2.143 - 2.55 Å |
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構造データ | PDB-7q5h: Keap1 compound complex 手法: X-RAY DIFFRACTION / 解像度: 2.31 Å PDB-7q6q: Keap1 compound complex 手法: X-RAY DIFFRACTION / 解像度: 2.55 Å PDB-7q6s: Keap1 compound complex 手法: X-RAY DIFFRACTION / 解像度: 2.143 Å PDB-7q8r: Keap1 compound complex 手法: X-RAY DIFFRACTION / 解像度: 2.282 Å PDB-7q96: Keap1 compound complex 手法: X-RAY DIFFRACTION / 解像度: 2.415 Å |
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化合物 | ChemComp-92I: (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
ChemComp-8ZL: (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
ChemComp-91M: (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
ChemComp-9IB: 3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
ChemComp-9P0: 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
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由来 | - homo sapiens (ヒト)
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キーワード | STRUCTURAL PROTEIN (タンパク質) / macrocycle complex (大員環化合物) |
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