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	Binding-Site Purification of Actives (B-SPA) Enables Efficient Large-Scale Progression of Fragment Hits by Combining Multi-Step Array Synthesis With HT Crystallography.
ジャーナル・号・ページ	Angew. Chem. Int. Ed. Engl., Vol. 64, Page e202424373-e202424373, Year 2025
掲載日	2021年1月22日 (構造データの登録日)
著者	Grosjean, H. / Aimon, A. / Hassell-Hart, S. / Thompson, W. / Koekemoer, L. / Bennett, J. / Bradley, A. / Anderson, C. / Wild, C. / Bradshaw, W.J. ...Grosjean, H. / Aimon, A. / Hassell-Hart, S. / Thompson, W. / Koekemoer, L. / Bennett, J. / Bradley, A. / Anderson, C. / Wild, C. / Bradshaw, W.J. / FitzGerald, E.A. / Krojer, T. / Fedorov, O. / Biggin, P.C. / Spencer, J. / von Delft, F.
リンク	Angew. Chem. Int. Ed. Engl. / PubMed:39931803
手法	X線回折
解像度	1.091 - 1.55 Å
構造データ	PDB-5s8r: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.22 Å PDB-5s8s: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.22 Å PDB-5s8t: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.22 Å PDB-5s8u: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.33 Å PDB-5s8v: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-5s8w: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5s8x: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-5s8y: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å PDB-5s8z: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.25 Å PDB-5s90: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-5s91: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å PDB-5s92: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-5s93: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-5s94: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5s95: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.21 Å PDB-5s96: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material 手法: X-RAY DIFFRACTION / 解像度: 1.17 Å PDB-5s97: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-5s98: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-5s99: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-5s9a: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.36 Å PDB-5s9b: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex withstarting material 手法: X-RAY DIFFRACTION / 解像度: 1.153 Å PDB-5s9c: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.14 Å PDB-5s9d: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.19 Å PDB-5s9e: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.18 Å PDB-5s9g: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material 手法: X-RAY DIFFRACTION / 解像度: 1.091 Å PDB-5s9j: PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-8bw2: PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.35 Å PDB-8bw3: PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.3 Å PDB-8bw4: PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å
化合物	ChemComp-Y0A: N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-HOH: WATER ChemComp-Y0G: N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-Y0J: N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-Y0Y: 4-(furan-2-carbonyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide ChemComp-Y1A: 4-(furan-2-carbonyl)-N-(propan-2-yl)piperazine-1-carboxamide ChemComp-Y1D: N-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-34Z: 3,4-dichlorobenzoate / 3,4-ジクロロ安息香酸 ChemComp-Y1J: N-(cyclopropylmethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-Y1M: N-[(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)methyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide ChemComp-Y1P: 4-(furan-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide ChemComp-Y1S: 4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide ChemComp-Y2G: N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide ChemComp-Y2J: 4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide ChemComp-Y2M: N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide ChemComp-XZV: 4-(5-chlorofuran-2-carbonyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide ChemComp-SAL: 2-HYDROXYBENZOIC ACID / サリチル酸 ChemComp-Y2V: 4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide ChemComp-Y31: 5-bromopyridine-3-carboxylic acid / 5-ブロモニコチン酸 ChemComp-Y34: 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid ChemComp-XZY: 4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide ChemComp-OVM: 3-methoxybenzoic acid / 3-メトキシ安息香酸 ChemComp-Y0D: N-(cyclopropylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-Y44: N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide ChemComp-Y47: 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide ChemComp-XLP: 1,3-benzothiazole-6-carboxylic acid / 6-ベンゾチアゾ-ルカルボン酸 ChemComp-3M0: 2-azanyl-3-methyl-benzoic acid / 2-アミノ-3-メチル安息香酸 ChemComp-Y3Y: (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide ChemComp-Y3V: (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide ChemComp-Y3S: (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide
由来	homo sapiens (ヒト)
キーワード	SIGNALING PROTEIN / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / Robotic chemistry / Crystal soaking / Reaction crudes / brodomain / automated chemistry / reaction product