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	D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
ジャーナル・号・ページ	J. Comput. Aided Mol. Des., Vol. 32, Page 1-20, Year 2018
掲載日	2017年5月31日 (構造データの登録日)
著者	Gaieb, Z. / Liu, S. / Gathiaka, S. / Chiu, M. / Yang, H. / Shao, C. / Feher, V.A. / Walters, W.P. / Kuhn, B. / Rudolph, M.G. ...Gaieb, Z. / Liu, S. / Gathiaka, S. / Chiu, M. / Yang, H. / Shao, C. / Feher, V.A. / Walters, W.P. / Kuhn, B. / Rudolph, M.G. / Burley, S.K. / Gilson, M.K. / Amaro, R.E.
リンク	J. Comput. Aided Mol. Des. / PubMed:29204945
手法	X線回折
解像度	1.7 - 2.6 Å
構造データ	PDB-5q0i: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-5q0j: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-5q0k: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5q0l: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-5q0m: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5q0n: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-5q0o: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5q0p: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5q0q: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-5q0r: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.91 Å PDB-5q0s: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-5q0t: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.14 Å PDB-5q0u: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5q0v: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.87 Å PDB-5q0w: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5q0x: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.26 Å PDB-5q0y: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5q0z: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.26 Å PDB-5q10: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5q11: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5q12: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-5q13: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5q14: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-5q15: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5q16: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-5q17: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5q18: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5q19: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.98 Å PDB-5q1a: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-5q1b: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5q1c: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5q1d: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.89 Å PDB-5q1e: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-5q1f: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5q1g: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-5q1h: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5q1i: Ligand binding to FARNESOID-X-RECEPTOR 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å
化合物	ChemComp-0X0: 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide ChemComp-HOH: WATER / 水 ChemComp-9KV: (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide ChemComp-9KY: (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide ChemComp-9L1: 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid ChemComp-9L4: 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid ChemComp-CL: Unknown entry / クロリド / 塩化物 ChemComp-9L7: (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide ChemComp-9LA: 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid ChemComp-9LD: ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate ChemComp-9LG: N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide ChemComp-9LJ: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide ChemComp-9LM: 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide ChemComp-9LP: trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate ChemComp-9LS: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide ChemComp-9LV: 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid ChemComp-643: 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ChemComp-9LY: (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide ChemComp-9M1: ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate ChemComp-9M4: N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide ChemComp-9M7: N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide ChemComp-9MA: 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine ChemComp-9MD: (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide ChemComp-9MM: 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid ChemComp-9MP: (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide ChemComp-9MS: (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide ChemComp-9MV: 4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid ChemComp-9MY: (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide ChemComp-9N1: (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide ChemComp-9N4: (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide ChemComp-9N7: 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid ChemComp-9NA: (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide ChemComp-9ND: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide ChemComp-9NG: 5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one ChemComp-9NJ: trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid ChemComp-9NM: (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide ChemComp-9NP: (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide ChemComp-9O1: 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide
由来	homo sapiens (ヒト)
キーワード	TRANSCRIPTION (転写 (生物学)) / D3R / FXR / Docking