4GJ5
| Crystal structure of renin in complex with NVP-AMQ838 (compound 5) | Descriptor: | (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-03-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56, 2013
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4GID
| Structure of beta-secretase complexed with inhibitor | Descriptor: | Beta-secretase 1, L-PROLINAMIDE, N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Authors: | Ghosh, A, Tang, J, Venkateswara, R.K, Yadav, N, Anderson, D, Gavande, N, Huang, X, Terzyan, S. | Deposit date: | 2012-08-08 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure. J.Med.Chem., 55, 2012
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4FSL
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4FSE
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4FS4
| Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID | Authors: | Strickland, C, Stamford, A. | Deposit date: | 2012-06-26 | Release date: | 2012-10-10 | Last modified: | 2014-07-23 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase. ACS Med Chem Lett, 3, 2012
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4FRS
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4FRK
| Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | Descriptor: | (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FRJ
| Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l | Descriptor: | (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FRI
| Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | Descriptor: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FM8
| Crystal Structure of BACE with Compound 12a | Descriptor: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Vajdos, F.F, Varghese, A.H. | Deposit date: | 2012-06-15 | Release date: | 2012-10-03 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J.Med.Chem., 55, 2012
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4FM7
| Crystal Structure of BACE with Compound 14g | Descriptor: | 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, Beta-secretase 1, ZINC ION | Authors: | Vajdos, F.F, Varghese, A.H. | Deposit date: | 2012-06-15 | Release date: | 2012-10-03 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J.Med.Chem., 55, 2012
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4FGX
| Crystal structure of bace1 with novel inhibitor | Descriptor: | Beta-secretase 1, DI(HYDROXYETHYL)ETHER, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, ... | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | Deposit date: | 2012-06-05 | Release date: | 2013-01-16 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (1.59 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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4FCO
| Crystal structure of bace1 with its inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide, SULFATE ION, ... | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | Deposit date: | 2012-05-25 | Release date: | 2013-05-29 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations To be Published, 2012
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4EXG
| Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | Deposit date: | 2012-04-30 | Release date: | 2012-10-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates. Bioorg.Med.Chem.Lett., 22, 2012
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4EWO
| Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | Deposit date: | 2012-04-27 | Release date: | 2012-10-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates. Bioorg.Med.Chem.Lett., 22, 2012
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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
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4ER2
| The active site of aspartic proteinases | Descriptor: | ENDOTHIAPEPSIN, PEPSTATIN, SULFATE ION | Authors: | Bailey, D, Veerapandian, B, Cooper, J.B, Blundell, T.L. | Deposit date: | 1990-10-20 | 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
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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
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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
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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
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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
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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
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4DPF
| BACE-1 in complex with a HEA-macrocyclic type inhibitor | Descriptor: | Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | 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 (1.8 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
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4DJY
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4DJX
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