EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
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

タイトル	A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
ジャーナル・号・ページ	Bioorg. Med. Chem., Vol. 25, Page 3471-3482, Year 2017
掲載日	2015年7月23日 (構造データの登録日)
著者	De Fusco, C. / Brear, P. / Iegre, J. / Georgiou, K.H. / Sore, H.F. / Hyvonen, M. / Spring, D.R.
リンク	Bioorg. Med. Chem. / PubMed:28495381
手法	X線回折
解像度	1.38 - 2.2 Å
構造データ	PDB-5ct0: Crystal structure of CK2alpha with 3-(3-chloro-4-(phenyl)benzylamino)propan-1-ol bound 手法: X-RAY DIFFRACTION / 解像度: 2.008 Å PDB-5ctp: Crystal structure of CK2alpha with N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound 手法: X-RAY DIFFRACTION / 解像度: 2.033 Å PDB-5cu0: Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound 手法: X-RAY DIFFRACTION / 解像度: 2.18 Å PDB-5cu2: Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound 手法: X-RAY DIFFRACTION / 解像度: 1.705 Å PDB-5cx9: Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound 手法: X-RAY DIFFRACTION / 解像度: 1.732 Å PDB-5mmf: Crystal Structure of CK2alpha with Compound 7 bound 手法: X-RAY DIFFRACTION / 解像度: 1.99 Å PDB-5mmr: Crystal Structure of CK2alpha with N-((2-chloro-[1,1'-biphenyl]-4-yl)methyl)butane-1,4-diamine bound 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-5mo5: Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound 手法: X-RAY DIFFRACTION / 解像度: 2.04 Å PDB-5mo6: Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound 手法: X-RAY DIFFRACTION / 解像度: 1.825 Å PDB-5mo7: Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound 手法: X-RAY DIFFRACTION / 解像度: 2.15 Å PDB-5mo8: Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound 手法: X-RAY DIFFRACTION / 解像度: 1.82 Å PDB-5mod: Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound 手法: X-RAY DIFFRACTION / 解像度: 2.08 Å PDB-5moe: Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound 手法: X-RAY DIFFRACTION / 解像度: 1.89 Å PDB-5moh: Crystal structure of CK2alpha with ZT0583 bound. 手法: X-RAY DIFFRACTION / 解像度: 1.38 Å PDB-5mot: Crystal structure of CK2alpha with ZT0627 bound 手法: X-RAY DIFFRACTION / 解像度: 2.09 Å PDB-5mov: Crystal structure of Ck2alpha with ZT0633 bound 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5mow: Crystal Structure of CK2alpha with ZT0432 bound 手法: X-RAY DIFFRACTION / 解像度: 1.86 Å PDB-5mp8: Crystal Structure of CK2alpha with ZT0432 bound 手法: X-RAY DIFFRACTION / 解像度: 1.92 Å PDB-5mpj: 1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine 手法: X-RAY DIFFRACTION / 解像度: 2.14 Å
化合物	ChemComp-ACT: ACETATE ION / 酢酸イオン ChemComp-54P: 3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol ChemComp-HOH: WATER ChemComp-54R: N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide ChemComp-PO4: PHOSPHATE ION / ホスファ-ト ChemComp-54G: 2-hydroxy-5-methylbenzoic acid / 5-メチルサリチル酸 ChemComp-551: methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate ChemComp-JMB: (3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium ChemComp-H83: ~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine ChemComp-4IH: ~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide ChemComp-KXZ: 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid ChemComp-YRA: 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide ChemComp-C98: 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid ChemComp-86L: (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine ChemComp-ADP: ADENOSINE-5'-DIPHOSPHATE / ADP / ADP, エネルギー貯蔵分子YM ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-IHP: INOSITOL HEXAKISPHOSPHATE / フィチン酸 ChemComp-OQC: [3-chloranyl-4-(furan-3-yl)phenyl]methanamine ChemComp-YTX: 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid / ホモバニリン酸 ChemComp-HBD: 4-HYDROXYBENZAMIDE / 4-ヒドロキシベンズアミド ChemComp-HC4: 4'-HYDROXYCINNAMIC ACID / 4-ヒドロキシけい皮酸 ChemComp-BR9: 5-bromopyridine-2,3-diamine / 5-ブロモピリジン-2,3-ジアミン ChemComp-RKN: (3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium ChemComp-J2P*: (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium
由来	homo sapiens (ヒト)
キーワード	TRANSFERASE / CK2alpha / CK2a / fragment based drug discovery / high concentration screening / selective ATP competitive inhibitors / surface entrophy reduction