5QDD
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![BU of 5qdd by Molmil](/molmil-images/mine/5qdd) | Crystal structure of BACE complex with BMC020 hydrolyzed | 分子名称: | (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, Beta-secretase 1, GLYCEROL | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCH
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![BU of 5qch by Molmil](/molmil-images/mine/5qch) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide, Cathepsin S, GLYCEROL, ... | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QD3
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![BU of 5qd3 by Molmil](/molmil-images/mine/5qd3) | Crystal structure of BACE complex with BMC010 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCG
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![BU of 5qcg by Molmil](/molmil-images/mine/5qcg) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine, SULFATE ION | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCY
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![BU of 5qcy by Molmil](/molmil-images/mine/5qcy) | Crystal structure of BACE complex with BMC008 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCX
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![BU of 5qcx by Molmil](/molmil-images/mine/5qcx) | Crystal structure of BACE complex with BMC007 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD9
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![BU of 5qd9 by Molmil](/molmil-images/mine/5qd9) | Crystal structure of BACE complex with BMC005 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.602 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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3MQB
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![BU of 3mqb by Molmil](/molmil-images/mine/3mqb) | |
5QCP
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![BU of 5qcp by Molmil](/molmil-images/mine/5qcp) | Crystal structure of BACE complex with BMC018 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD5
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![BU of 5qd5 by Molmil](/molmil-images/mine/5qd5) | Crystal structure of BACE complex with BMC009 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCA
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![BU of 5qca by Molmil](/molmil-images/mine/5qca) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine, Cathepsin S, SULFATE ION | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QD1
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![BU of 5qd1 by Molmil](/molmil-images/mine/5qd1) | Crystal structure of BACE complex with BMC011 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCU
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![BU of 5qcu by Molmil](/molmil-images/mine/5qcu) | Crystal structure of BACE complex with BMC022 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (1.951 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD6
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![BU of 5qd6 by Molmil](/molmil-images/mine/5qd6) | Crystal structure of BACE complex with BMC004 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCT
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![BU of 5qct by Molmil](/molmil-images/mine/5qct) | Crystal structure of BACE complex with BMC001 | 分子名称: | (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, Beta-secretase 1, PHOSPHATE ION | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCR
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![BU of 5qcr by Molmil](/molmil-images/mine/5qcr) | Crystal structure of BACE complex with BMC026 | 分子名称: | 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, Beta-secretase 1, SULFATE ION | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QC7
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![BU of 5qc7 by Molmil](/molmil-images/mine/5qc7) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, Cathepsin S, DIMETHYL SULFOXIDE, ... | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QD8
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![BU of 5qd8 by Molmil](/molmil-images/mine/5qd8) | Crystal structure of BACE complex with BMC003 | 分子名称: | (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, Beta-secretase 1 | 著者 | Ostermann, N, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCZ
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![BU of 5qcz by Molmil](/molmil-images/mine/5qcz) | Crystal structure of BACE complex with BMC015 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCV
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![BU of 5qcv by Molmil](/molmil-images/mine/5qcv) | Crystal structure of BACE complex with BMC023 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QDB
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![BU of 5qdb by Molmil](/molmil-images/mine/5qdb) | Crystal structure of BACE complex with BMC002 | 分子名称: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD0
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![BU of 5qd0 by Molmil](/molmil-images/mine/5qd0) | Crystal structure of BACE complex withBMC006 | 分子名称: | (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, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5Q0M
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![BU of 5q0m by Molmil](/molmil-images/mine/5q0m) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q0W
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![BU of 5q0w by Molmil](/molmil-images/mine/5q0w) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid, Bile acid receptor, cDNA FLJ76652, ... | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q12
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![BU of 5q12 by Molmil](/molmil-images/mine/5q12) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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