3OQF
 
 | | Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, Renin | | Authors: | Bocskei, Z. | | Deposit date: | 2010-09-03 | | Release date: | 2010-10-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.78 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
|
|
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
|
|
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
|
|
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
|
|
4DPI
 | | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | | Descriptor: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | | Deposit date: | 2012-02-13 | | Release date: | 2012-07-11 | | Last modified: | 2013-01-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
|
|
4DUS
 | | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Sickmier, E.A. | | Deposit date: | 2012-02-22 | | Release date: | 2012-10-10 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
|
|
4ER4
 | | HIGH-RESOLUTION X-RAY ANALYSES OF RENIN INHIBITOR-ASPARTIC PROTEINASE COMPLEXES | | Descriptor: | ENDOTHIAPEPSIN, H-142 | | Authors: | Foundling, S.I, Watson, F.E, Szelke, M, Blundell, T.L. | | Deposit date: | 1991-01-05 | | Release date: | 1991-04-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | High resolution X-ray analyses of renin inhibitor-aspartic proteinase complexes.
Nature, 327, 1987
|
|
4DV9
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME), SULFATE ION | | Authors: | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | | Deposit date: | 2012-02-23 | | Release date: | 2013-01-16 | | Last modified: | 2021-09-15 | | Method: | X-RAY DIFFRACTION (2.076 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
|
|
4DJV
 | | Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one | | Descriptor: | (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2012-02-02 | | Release date: | 2012-03-21 | | Last modified: | 2012-04-04 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
4DJY
 | |
3PBD
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
|
|
3PCZ
 | | Endothiapepsin in complex with benzamidine | | Descriptor: | BENZAMIDINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-22 | | Release date: | 2011-10-19 | | Last modified: | 2021-08-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
|
|
3PEP
 | |
3PBZ
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-(diethylamino)benzohydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-21 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
|
|
4ER1
 | | THE ACTIVE SITE OF ASPARTIC PROTEINASES | | Descriptor: | ENDOTHIAPEPSIN, N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide | | Authors: | Quail, J.W, Cooper, J.B, Szelke, M, Blundell, T.L. | | Deposit date: | 1990-10-14 | | Release date: | 1991-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The active site of aspartic proteinases
FEBS Lett., 174, 1984
|
|
3PCW
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-(trifluoromethyl)benzenecarboximidamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-22 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
|
|
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: | 2017-03-01 | | 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
|
|
3PGI
 | | Endothiapepsin in complex with a fragment | | Descriptor: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-02 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
|
|
3PI0
 | | Endothiapepsin in complex with a fragment | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-05 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
|
|
4DI2
 | | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | | Descriptor: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-01-30 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
|
|
4DJW
 | |
3Q3T
 | | Alkyl Amine Renin Inhibitors: Filling S1 from S3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Wu, Z, McKeever, B. | | Deposit date: | 2010-12-22 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Biphenyl/diphenyl ether renin inhibitors: Filling the S1 pocket of renin via the S3 pocket.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
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: | 2020-07-29 | | 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
|
|
4DVF
 | | 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-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | | Authors: | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | | Deposit date: | 2012-02-23 | | Release date: | 2013-01-16 | | Last modified: | 2021-09-15 | | Method: | X-RAY DIFFRACTION (1.803 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
|
|
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: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent macrocyclic renin inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
