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PDB: 431 件
3VV7
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Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one
分子名称: 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ...
著者Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S.
登録日2012-07-17
公開日2012-10-24
最終更新日2013-09-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode.
J.Med.Chem., 55, 2012
7N66
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BACE-1 in complex with ligand 12
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Shaffer, P.L.
登録日2021-06-07
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate.
J.Med.Chem., 64, 2021
5QDC
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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
3DV5
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Crystal structure of human beta-secretase in complex with NVP-BAV544
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.
登録日2008-07-18
公開日2009-02-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
5QCW
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BU of 5qcw by Molmil
Crystal structure of BACE complex with BMC021
分子名称: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-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 (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
5QDA
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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
3DV1
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Crystal structure of human beta-secretase in complex with NVP-ARV999
分子名称: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1
著者Rondeau, J.-M.
登録日2008-07-18
公開日2009-02-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
7D2V
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BU of 7d2v by Molmil
Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
著者Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I.
登録日2020-09-17
公開日2021-03-31
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
3ZOV
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BU of 3zov by Molmil
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
分子名称: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-02-25
公開日2013-05-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
3L38
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Bace1 in complex with the aminopyridine Compound 44
分子名称: 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine, Beta-secretase 1
著者Olland, A.M, Chopra, R.
登録日2009-12-16
公開日2010-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
2OHQ
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BU of 2ohq by Molmil
X-ray crystal structure of beta secretase complexed with compound 4
分子名称: 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
著者Patel, S.
登録日2007-01-10
公開日2007-03-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
5QDB
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BU of 5qdb by Molmil
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
3EXO
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BU of 3exo by Molmil
Crystal structure of BACE1 bound to inhibitor
分子名称: Beta-secretase 1, GLYCEROL, N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide, ...
著者Allison, T.J.
登録日2008-10-16
公開日2009-02-03
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement.
Bioorg.Med.Chem.Lett., 19, 2009
2ZJL
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BU of 2zjl by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
分子名称: Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
著者Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
3OHF
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Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide
分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
著者Muckelbauer, J.K.
登録日2010-08-17
公開日2011-04-06
最終更新日2017-03-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
1M4H
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BU of 1m4h by Molmil
Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3
分子名称: Inhibitor OM00-3, beta-Secretase
著者Hong, L, Turner, R.T, Koelsch, G, Ghosh, A.K, Tang, J.
登録日2002-07-02
公開日2002-08-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal Structure of Memapsin 2 (beta-Secretase) in Complex with Inhibitor OM00-3
Biochemistry, 41, 2002
5ENK
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BU of 5enk by Molmil
Compound 18
分子名称: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ...
著者Lewis, H.A.
登録日2015-11-09
公開日2016-07-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
2F3E
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BU of 2f3e by Molmil
Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor
分子名称: Beta-secretase 1, {(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
著者Rondeau, J.-M.
登録日2005-11-21
公開日2006-09-05
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
5QD4
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Crystal structure of BACE complex with BMC023
分子名称: Beta-secretase 1, {(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
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 (2.112 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
5KR8
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(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1
分子名称: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION
著者Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A.
登録日2016-07-07
公開日2016-09-07
最終更新日2016-10-05
実験手法X-RAY DIFFRACTION (2.118 Å)
主引用文献Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
5QD7
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Crystal structure of BACE complex with BMC014
分子名称: (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[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 (2.12 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
3K5C
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Human BACE-1 complex with NB-216
分子名称: (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-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.
登録日2009-10-07
公開日2010-03-02
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application.
Bioorg.Med.Chem.Lett., 20, 2010
6NV9
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BACE1 in complex with a macrocyclic inhibitor
分子名称: (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-02-04
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
4J0Z
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ...
著者Kuglstatter, A, Stihle, M.
登録日2013-01-31
公開日2013-05-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
6NV7
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BACE1 in complex with a macrocyclic inhibitor
分子名称: (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-02-04
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.132 Å)
主引用文献Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019

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