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構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

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Structure paper

タイトル	An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
ジャーナル・号・ページ	J. Med. Chem., Vol. 64, Page 8423-8436, Year 2021
掲載日	2021年1月12日 (構造データの登録日)
著者	Wolter, M. / Valenti, D. / Cossar, P.J. / Hristeva, S. / Levy, L.M. / Genski, T. / Hoffmann, T. / Brunsveld, L. / Tzalis, D. / Ottmann, C.
リンク	J. Med. Chem. / PubMed:34076416
手法	X線回折
解像度	1.2 - 2 Å
構造データ	PDB-7bi3: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-179 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7biq: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-180 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7biw: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-187 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7biy: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-175 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7bjb: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-044 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7bjf: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-069 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7bjl: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-142 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7bjw: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-154 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7bkh: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-153 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nj9: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-133 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7njb: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-132 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nk3: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-128 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nk5: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-124 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nla: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-119 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nle: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-118 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nm1: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-126 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nm3: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-135 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nm9: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-110 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7nmh: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-070 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nr7: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-111 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nv4: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-188 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7nvi: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-186 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7nws: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-185 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7nxs: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-184 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7nxt: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-183 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7nxw: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-182 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7nxy: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-181 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7ny4: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-130 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nye: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-134 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nyf: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-131 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nyg: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-127 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nz6: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-125 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nzg: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-122 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nzk: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-121 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7nzv: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-120 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7o34: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-043 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7o3a: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-046 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7o3f: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-117 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7o3p: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-116 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7o3q: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-041 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o3r: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-042 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o3s: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-045 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-7o57: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-157 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7o59: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-192 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7o5a: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-158 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5c: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-159 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5d: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-160 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5f: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-161 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5g: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-164 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5o: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-165 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5p: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-166 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5s: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-167 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5u: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-168 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o5x: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-173 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o6f: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-178 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-7o6g: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-176 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o6i: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-085 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7o6j: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-083 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7o6k: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-080 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7o6m: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-097 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-7o6o: 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-096 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å
化合物	ChemComp-TQW: 4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-CA: Unknown entry / カルシウムジカチオン ChemComp-CL: Unknown entry / クロリド ChemComp-PEG: DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル ChemComp-HOH: WATER ChemComp-TVB: 4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde ChemComp-TW8: 4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde ChemComp-TWE: 1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile ChemComp-TZK: 4-(4-methylphenyl)sulfonylmorpholine / 4-トシルモルホリン ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-TZH: (5-methyl-2-nitro-phenyl) cyclobutanecarboxylate ChemComp-TWQ: 3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde ChemComp-TZW: 4-nitro-3-(4-oxidanylpiperidin-1-yl)benzaldehyde ChemComp-U1B: 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde ChemComp-UGE: 4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde ChemComp-UG8: 4-piperidin-1-ylsulfonylbenzaldehyde ChemComp-UGQ: 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline / 2-トシル-1,2,3,4-テトラヒドロイソキノリン ChemComp-UGN: 1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine ChemComp-UHT: ~{N}-cyclohexyl-4-methanoyl-~{N}-methyl-benzenesulfonamide ChemComp-UHW: 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde ChemComp-UHN: 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde ChemComp-UHQ: 4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde ChemComp-S9E: 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde ChemComp-UHZ: (5-methanoyl-2-nitro-phenyl) methanesulfonate ChemComp-UON: 4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde ChemComp-UOT: 4-(2-chloranyl-6-methoxy-benzimidazol-1-yl)benzaldehyde ChemComp-UST: 4-(2,3-dihydroindol-1-ylsulfonyl)benzaldehyde ChemComp-USW: 4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde ChemComp-UT8: 4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde ChemComp-UVK: 4-[(6-fluoranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde ChemComp-UVE: 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde ChemComp-UVZ: 4-[(6-chloranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde ChemComp-UVQ: 4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde ChemComp-UVN: 4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde ChemComp-UVH: 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde ChemComp-UVB: 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde ChemComp-UVT: 4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde ChemComp-UWH: 4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde ChemComp-UWQ: 4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde ChemComp-UWK: 4-[(3~{R})-3-methoxypiperidin-1-yl]sulfonylbenzaldehyde ChemComp-UXN: 4-methanoyl-N-methyl-N-(oxan-4-yl)benzenesulfonamide ChemComp-V0Q: [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol ChemComp-V0T: 1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol ChemComp-V0W: 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane ChemComp-V1K: 2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole ChemComp-V1Q: 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide ChemComp-V1E: ~{N},~{N},4-trimethylbenzenesulfonamide / N,N-ジメチル-p-メチルベンゼンスルホンアミド ChemComp-V1H: 3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine ChemComp-V2E: 3-morpholin-4-yl-4-nitro-benzaldehyde ChemComp-V2N: 4-(6-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde ChemComp-V2K: 4-(5-methoxy-2-methyl-benzimidazol-1-yl)benzaldehyde ChemComp-V2Q: 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde ChemComp-V2T: 4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide ChemComp-V2W: 4-methanoyl-~{N}-[(4-methoxyphenyl)methyl]benzamide ChemComp-V32: 4-morpholin-4-ylcarbonylbenzaldehyde / 4-(モルホリノカルボニル)ベンズアルデヒド ChemComp-V3B: 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide ChemComp-V3K: 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide ChemComp-V3N: 4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide ChemComp-V3Q: 4-methanoyl-~{N}-[(3-methoxyphenyl)methyl]benzamide ChemComp-V3T: 4-methanoyl-~{N}-[(1-methylimidazol-2-yl)methyl]benzamide ChemComp-V3W: 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde ChemComp-V4K: 4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde ChemComp-V4H: 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde ChemComp-V4B: [5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate ChemComp-V48: (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate ChemComp-V4N: (5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate ChemComp-V42: (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate ChemComp-V3Z: (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
由来	homo sapiens (ヒト)
キーワード	PEPTIDE BINDING PROTEIN / benzaldehyde / covalent fragment / p65 / 1433 / RelA / imine formation

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