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 4: 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. 34, Page 99-119, Year 2020
掲載日	2017年12月1日 (構造データの登録日)
著者	Parks, C.D. / Gaieb, Z. / Chiu, M. / Yang, H. / Shao, C. / Walters, W.P. / Jansen, J.M. / McGaughey, G. / Lewis, R.A. / Bembenek, S.D. ...Parks, C.D. / Gaieb, Z. / Chiu, M. / Yang, H. / Shao, C. / Walters, W.P. / Jansen, J.M. / McGaughey, G. / Lewis, R.A. / Bembenek, S.D. / Ameriks, M.K. / Mirzadegan, T. / Burley, S.K. / Amaro, R.E. / Gilson, M.K.
リンク	J. Comput. Aided Mol. Des. / PubMed:31974851
手法	X線回折
解像度	1.951 - 2.7 Å
構造データ	PDB-5qco: Crystal structure of BACE complex with BMC016 手法: X-RAY DIFFRACTION / 解像度: 2.7 Å PDB-5qcp: Crystal structure of BACE complex with BMC018 手法: X-RAY DIFFRACTION / 解像度: 2.45 Å PDB-5qcq: Crystal structure of BACE complex with BMC025 手法: X-RAY DIFFRACTION / 解像度: 1.97 Å PDB-5qcr: Crystal structure of BACE complex with BMC026 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5qcs: Crystal structure of BACE complex with BMC024 手法: X-RAY DIFFRACTION / 解像度: 2.31 Å PDB-5qct: Crystal structure of BACE complex with BMC001 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å PDB-5qcu: Crystal structure of BACE complex with BMC022 手法: X-RAY DIFFRACTION / 解像度: 1.951 Å PDB-5qcv: Crystal structure of BACE complex with BMC023 手法: X-RAY DIFFRACTION / 解像度: 2.25 Å PDB-5qcw: Crystal structure of BACE complex with BMC021 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5qcx: Crystal structure of BACE complex with BMC007 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5qcy: Crystal structure of BACE complex with BMC008 手法: X-RAY DIFFRACTION / 解像度: 2.15 Å PDB-5qcz: Crystal structure of BACE complex with BMC015 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5qd0: Crystal structure of BACE complex withBMC006 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-5qd1: Crystal structure of BACE complex with BMC011 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-5qd2: Crystal structure of BACE complex with BMC017 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-5qd3: Crystal structure of BACE complex with BMC010 手法: X-RAY DIFFRACTION / 解像度: 2.46 Å PDB-5qd4: Crystal structure of BACE complex with BMC023 手法: X-RAY DIFFRACTION / 解像度: 2.112 Å PDB-5qd5: Crystal structure of BACE complex with BMC009 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5qd6: Crystal structure of BACE complex with BMC004 手法: X-RAY DIFFRACTION / 解像度: 2.51 Å PDB-5qd7: Crystal structure of BACE complex with BMC014 手法: X-RAY DIFFRACTION / 解像度: 2.12 Å PDB-5qd8: Crystal structure of BACE complex with BMC003 手法: X-RAY DIFFRACTION / 解像度: 2.45 Å PDB-5qd9: Crystal structure of BACE complex with BMC005 手法: X-RAY DIFFRACTION / 解像度: 2.602 Å PDB-5qda: Crystal structure of BACE complex with BMC013 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5qdb: Crystal structure of BACE complex with BMC002 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5qdc: Crystal structure of BACE complex with BMC019 hydrolyzed 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5qdd: Crystal structure of BACE complex with BMC020 hydrolyzed 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å
化合物	ChemComp-E4A: (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one ChemComp-HOH: WATER ChemComp-E4G: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one ChemComp-AFJ: (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide ChemComp-E4J: 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-AXF: (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE ChemComp-E4Y: (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide ChemComp-PO4: PHOSPHATE ION / ホスファ-ト ChemComp-E51: (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide ChemComp-E5A: (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione ChemComp-AR9: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide ChemComp-E5D: (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione ChemComp-E5P: (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione ChemComp-E5V: (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one ChemComp-E5Y: (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione ChemComp-E61: (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one ChemComp-E6J: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one ChemComp-E6M: (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one ChemComp-AXQ: {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER ChemComp-E6P: (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one ChemComp-E6S: (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione ChemComp-0BI: (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric ChemComp-E6V: (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione ChemComp-E6Y: (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione ChemComp-E74: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one ChemComp-BAV: (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-E77: (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide ChemComp-E7A: (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
由来	homo sapiens (ヒト)
キーワード	HYDROLASE / Hydroloase / D3R / BACE / Ligand Docking