2OHP
| X-ray crystal structure of beta secretase complexed with compound 3 | Descriptor: | 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2NR6
| Crystal structure of the complex of antibody and the allergen Bla g 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody heavy chain, ... | Authors: | Li, M, Gustchina, A, Wlodawer, A, Pomes, A, Wunschmann, S. | Deposit date: | 2006-11-01 | Release date: | 2008-02-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Crystal structure of a dimerized cockroach allergen Bla g 2 complexed with a monoclonal antibody. J.Biol.Chem., 283, 2008
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2OF0
| X-ray crystal structure of beta secretase complexed with compound 5 | Descriptor: | (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Patel, S. | Deposit date: | 2007-01-02 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of fragment screening by X-ray crystallography to beta-Secretase. J.Med.Chem., 50, 2007
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2OHR
| X-ray crystal structure of beta secretase complexed with compound 6a | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2OHK
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2OHU
| X-ray crystal structure of beta secretase complexed with compound 8b | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2OHM
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2OHS
| X-ray crystal structure of beta secretase complexed with compound 6b | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2NTR
| Crystal structure of Human Bace-1 bound to inhibitor | Descriptor: | (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine, Beta-secretase 1 | Authors: | Munshi, S. | Deposit date: | 2006-11-08 | Release date: | 2007-11-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites. Bioorg.Med.Chem.Lett., 17, 2007
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2OHN
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2OHQ
| X-ray crystal structure of beta secretase complexed with compound 4 | Descriptor: | 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2OHT
| X-ray crystal structure of beta secretase complexed with compound 7 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2OAH
| Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | Beta-secretase 1, N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE | Authors: | Munshi, S. | Deposit date: | 2006-12-15 | Release date: | 2007-08-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and SAR of isonicotinamide BACE-1 inhibitors that bind beta-secretase in a N-terminal 10s-loop down conformation. Bioorg.Med.Chem.Lett., 17, 2007
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2OHL
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2P83
| Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | Descriptor: | Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | Deposit date: | 2007-03-21 | Release date: | 2007-06-19 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1. Bioorg.Med.Chem.Lett., 17, 2007
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2P8H
| Crystal structure of human beta secretase complexed with inhibitor | Descriptor: | Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE | Authors: | Munshi, S. | Deposit date: | 2007-03-22 | Release date: | 2007-08-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1. Chemmedchem, 2, 2007
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2P4J
| Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | Descriptor: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | Authors: | Hong, L, Ghosh, A.K, Tang, J. | Deposit date: | 2007-03-12 | Release date: | 2007-07-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands. J.Med.Chem., 50, 2007
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2PH6
| Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION | Authors: | Munshi, S. | Deposit date: | 2007-04-10 | Release date: | 2007-06-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2PH8
| Crystal Structure of Human Beta Secretase Complexed with inhibitor | Descriptor: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | Authors: | Munshi, S. | Deposit date: | 2007-04-10 | Release date: | 2008-04-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2Q11
| Structure of BACE complexed to compound 1 | Descriptor: | 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE, Beta-secretase 1 | Authors: | Sharff, A.J. | Deposit date: | 2007-05-23 | Release date: | 2007-08-14 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead. J.Med.Chem., 50, 2007
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2Q15
| Structure of BACE complexed to compound 3a | Descriptor: | (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE, Beta-secretase 1 | Authors: | Sharff, A.J. | Deposit date: | 2007-05-23 | Release date: | 2007-08-14 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead. J.Med.Chem., 50, 2007
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3D91
| Human renin in complex with remikiren | Descriptor: | DIMETHYL SULFOXIDE, Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide, Renin | Authors: | Prade, L, Bezencon, O, Bur, D, Weller, T, Fischli, W, Remen, L. | Deposit date: | 2008-05-26 | Release date: | 2008-06-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Human renin in complex with remikiren to be published
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3EXO
| Crystal structure of BACE1 bound to inhibitor | Descriptor: | Beta-secretase 1, GLYCEROL, N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide, ... | Authors: | Allison, T.J. | Deposit date: | 2008-10-16 | Release date: | 2009-02-03 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement. Bioorg.Med.Chem.Lett., 19, 2009
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3FNU
| Crystal structure of KNI-10006 bound histo-aspartic protease (HAP) from Plasmodium falciparum | Descriptor: | (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, HAP protein | Authors: | Bhaumik, P, Gustchina, A, Wlodawer, A. | Deposit date: | 2008-12-26 | Release date: | 2009-05-12 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structures of the histo-aspartic protease (HAP) from Plasmodium falciparum. J.Mol.Biol., 388, 2009
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3CKR
| Crystal structure of BACE-1 in complex with inhibitor | Descriptor: | (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide, Beta-secretase 1 | Authors: | Min, K. | Deposit date: | 2008-03-16 | Release date: | 2008-06-03 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives Bioorg.Med.Chem.Lett., 18, 2008
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