5BVJ
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5BVP
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3VF3
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![BU of 3vf3 by Molmil](/molmil-images/mine/3vf3) | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VG1
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![BU of 3vg1 by Molmil](/molmil-images/mine/3vg1) | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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3VEU
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![BU of 3veu by Molmil](/molmil-images/mine/3veu) | Crystal Structure of Human Beta Secretase in Complex with NVP-AVI326 | Descriptor: | (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)benzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]non-7-yl]propanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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4D89
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![BU of 4d89 by Molmil](/molmil-images/mine/4d89) | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment | Descriptor: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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4D88
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![BU of 4d88 by Molmil](/molmil-images/mine/4d88) | Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490 | Descriptor: | (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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4D85
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![BU of 4d85 by Molmil](/molmil-images/mine/4d85) | Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, IODIDE ION | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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4D8C
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![BU of 4d8c by Molmil](/molmil-images/mine/4d8c) | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment | Descriptor: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, SULFATE ION | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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4D83
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![BU of 4d83 by Molmil](/molmil-images/mine/4d83) | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides J.Med.Chem., 55, 2012
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4LXM
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![BU of 4lxm by Molmil](/molmil-images/mine/4lxm) | Crystal Structure of Human Beta Secretase in Complex with compound 12a | Descriptor: | (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2013-07-30 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett., 23, 2013
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4LXK
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![BU of 4lxk by Molmil](/molmil-images/mine/4lxk) | Crystal Structure of Human Beta Secretase in Complex with compound 11d | Descriptor: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2013-07-30 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett., 23, 2013
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4LXA
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![BU of 4lxa by Molmil](/molmil-images/mine/4lxa) | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | Descriptor: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL, ... | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2013-07-29 | Release date: | 2013-08-28 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides. Bioorg.Med.Chem.Lett., 23, 2013
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1JVP
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![BU of 1jvp by Molmil](/molmil-images/mine/1jvp) | |
1BM2
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1BMB
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![BU of 1bmb by Molmil](/molmil-images/mine/1bmb) | GRB2-SH2 DOMAIN IN COMPLEX WITH KPFY*VNVEF (PKF270-974) | Descriptor: | PROTEIN (GROWTH FACTOR RECEPTOR BOUND PROTEIN 2), PROTEIN (PKF270-974) | Authors: | Rondeau, J.M, Zurini, M. | Deposit date: | 1998-07-23 | Release date: | 1998-07-29 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and conformational requirements for high-affinity binding to the SH2 domain of Grb2(1). J.Med.Chem., 42, 1999
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5QCS
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![BU of 5qcs by Molmil](/molmil-images/mine/5qcs) | Crystal structure of BACE complex with BMC024 | Descriptor: | (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, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 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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5QCW
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![BU of 5qcw by Molmil](/molmil-images/mine/5qcw) | Crystal structure of BACE complex with BMC021 | Descriptor: | (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 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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5QD7
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![BU of 5qd7 by Molmil](/molmil-images/mine/5qd7) | Crystal structure of BACE complex with BMC014 | Descriptor: | (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 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | 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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5QCQ
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![BU of 5qcq by Molmil](/molmil-images/mine/5qcq) | Crystal structure of BACE complex with BMC025 | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | 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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5QD4
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![BU of 5qd4 by Molmil](/molmil-images/mine/5qd4) | Crystal structure of BACE complex with BMC023 | Descriptor: | 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 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.112 Å) | Cite: | 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 | Descriptor: | (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 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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5QD2
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![BU of 5qd2 by Molmil](/molmil-images/mine/5qd2) | Crystal structure of BACE complex with BMC017 | Descriptor: | (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 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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 | Descriptor: | (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 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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 | Descriptor: | (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 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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