3URJ
 
 | | Type IV native endothiapepsin | | Descriptor: | Endothiapepsin, SULFATE ION | | Authors: | Bailey, D, Cooper, J.B. | | Deposit date: | 2011-11-22 | | Release date: | 2012-04-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases.
Acta Crystallogr.,Sect.D, 68, 2012
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3UQP
 | | Crystal structure of Bace1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE, SULFATE ION | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3UFL
 | | Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency | | Descriptor: | (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone, Beta-secretase 1, GLYCEROL, ... | | Authors: | Allison, T, Munshi, S, Soisson, S.M. | | Deposit date: | 2011-11-01 | | Release date: | 2012-01-18 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of pyrrolidine-based beta-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency.
Bioorg.Med.Chem.Lett., 22, 2012
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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 | | Last modified: | 2024-11-06 | | 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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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 | | Last modified: | 2024-11-27 | | 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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3UQR
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.056 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3UTL
 | | Human pepsin 3b | | Descriptor: | Pepsin A | | Authors: | Coker, A, Cooper, J.B. | | Deposit date: | 2011-11-25 | | Release date: | 2011-12-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | An analysis of subdomain orientation, conformational change and disorder in relation to crystal packing of aspartic proteinases.
Acta Crystallogr.,Sect.D, 68, 2012
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3UQW
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, SULFATE ION, ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate | | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
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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 | | Last modified: | 2024-11-27 | | 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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3TPP
 | | Crystal structure of BACE1 complexed with an inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3WB5
 | | Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one | | Descriptor: | (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | | Deposit date: | 2013-05-13 | | Release date: | 2013-10-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations
Bioorg.Med.Chem., 21, 2013
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3UDP
 | | Crystal Structure of BACE with Compound 12 | | Descriptor: | (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDK
 | | Crystal Structure of BACE with Compound 6 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDM
 | | Crystal Structure of BACE with Compound 8 | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3VYD
 | | Human renin in complex with inhibitor 6 | | Descriptor: | (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2012-09-24 | | Release date: | 2012-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
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3VSW
 | | Human renin in complex with compound 8 | | Descriptor: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2012-05-11 | | Release date: | 2012-07-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
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3VUC
 | | Human renin in complex with compound 5 | | Descriptor: | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Takahashi, M, Matsui, Y, Hanzawa, H. | | Deposit date: | 2012-06-26 | | Release date: | 2013-05-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of DS-8108b, a Novel Orally Bioavailable Renin Inhibitor.
Acs Med.Chem.Lett., 3, 2012
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3VV7
 | | Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | | Descriptor: | 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | | Authors: | 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. | | Deposit date: | 2012-07-17 | | Release date: | 2012-10-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode.
J.Med.Chem., 55, 2012
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3UDN
 | | Crystal Structure of BACE with Compound 9 | | Descriptor: | 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.193 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3UDY
 | | Crystal Structure of BACE with Compound 11 | | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | | Deposit date: | 2011-10-28 | | Release date: | 2012-04-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
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3WB4
 | | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | | Descriptor: | (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | | Authors: | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | | Deposit date: | 2013-05-13 | | Release date: | 2013-10-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations
Bioorg.Med.Chem., 21, 2013
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3OAG
 | | Design and optimization of new piperidines as renin inhibitors | | Descriptor: | (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Prade, L. | | Deposit date: | 2010-08-05 | | Release date: | 2010-11-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and optimization of new piperidines as renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3OHF
 | | 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 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2010-08-17 | | Release date: | 2011-04-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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3OOT
 | | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | | Descriptor: | 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Bocskei, Z. | | Deposit date: | 2010-08-31 | | Release date: | 2010-10-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3OWN
 | | Potent macrocyclic renin inhibitors | | Descriptor: | (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, ACETATE ION, ... | | Authors: | Borkakoti, N, Derbyshire, D. | | Deposit date: | 2010-09-20 | | Release date: | 2010-12-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent macrocyclic renin inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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