2F8C
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![BU of 2f8c by Molmil](/molmil-images/mine/2f8c) | Crystal structure of FPPS in complex with Zoledronate | 分子名称: | Farnesyl Diphosphate Synthase, MAGNESIUM ION, PHOSPHATE ION, ... | 著者 | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | 登録日 | 2005-12-02 | 公開日 | 2006-02-28 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F92
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![BU of 2f92 by Molmil](/molmil-images/mine/2f92) | Crystal structure of human FPPS in complex with alendronate | 分子名称: | 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, Farnesyl Diphosphate Synthase, PHOSPHATE ION, ... | 著者 | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | 登録日 | 2005-12-05 | 公開日 | 2006-02-28 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F8Z
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![BU of 2f8z by Molmil](/molmil-images/mine/2f8z) | Crystal structure of human FPPS in complex with zoledronate and isopentenyl diphosphate | 分子名称: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl Diphosphate Synthase, MAGNESIUM ION, ... | 著者 | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | 登録日 | 2005-12-02 | 公開日 | 2006-02-28 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F89
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![BU of 2f89 by Molmil](/molmil-images/mine/2f89) | Crystal structure of human FPPS in complex with pamidronate | 分子名称: | Farnesyl Diphosphate Synthase, MANGANESE (II) ION, PAMIDRONATE, ... | 著者 | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | 登録日 | 2005-12-02 | 公開日 | 2006-02-28 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F94
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![BU of 2f94 by Molmil](/molmil-images/mine/2f94) | Crystal structure of human FPPS in complex with ibandronate | 分子名称: | Farnesyl Diphosphate Synthase, IBANDRONATE, PHOSPHATE ION, ... | 著者 | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | 登録日 | 2005-12-05 | 公開日 | 2006-02-28 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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5QD2
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![BU of 5qd2 by Molmil](/molmil-images/mine/5qd2) | Crystal structure of BACE complex with BMC017 | 分子名称: | (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, 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 (2.5 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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5QDC
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![BU of 5qdc by Molmil](/molmil-images/mine/5qdc) | Crystal structure of BACE complex with BMC019 hydrolyzed | 分子名称: | (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, 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 (2.1 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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5QDA
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![BU of 5qda by Molmil](/molmil-images/mine/5qda) | Crystal structure of BACE complex with BMC013 | 分子名称: | (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, 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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5QCO
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![BU of 5qco by Molmil](/molmil-images/mine/5qco) | Crystal structure of BACE complex with BMC016 | 分子名称: | (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, 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 (2.7 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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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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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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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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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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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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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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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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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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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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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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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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8C3U
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![BU of 8c3u by Molmil](/molmil-images/mine/8c3u) | Crystal Structure of human IL-1beta in complex with a low molecular weight antagonist | 分子名称: | (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid, Interleukin-1 beta | 著者 | Rondeau, J.-M, Lehmann, S, Koch, E. | 登録日 | 2022-12-28 | 公開日 | 2023-09-13 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.945 Å) | 主引用文献 | Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1 beta. Nat Commun, 14, 2023
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