4ZPE
 
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3DM6
 | | Beta-secretase 1 complexed with statine-based inhibitor | | Descriptor: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | | Authors: | Lindberg, J, Borkakoti, N, Nystrom, S. | | Deposit date: | 2008-06-30 | | Release date: | 2008-12-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues
Bioorg.Med.Chem., 16, 2008
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4ZPF
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4ZPG
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3DV5
 | | Crystal structure of human beta-secretase in complex with NVP-BAV544 | | 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. | | Deposit date: | 2008-07-18 | | Release date: | 2009-02-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
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3ER5
 | | THE ACTIVE SITE OF ASPARTIC PROTEINASES | | Descriptor: | ENDOTHIAPEPSIN, H-189 | | Authors: | Bailey, D, Veerapandian, B, Cooper, J, Szelke, M, Blundell, T.L. | | Deposit date: | 1991-01-05 | | Release date: | 1991-04-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray-crystallographic studies of complexes of pepstatin A and a statine-containing human renin inhibitor with endothiapepsin.
Biochem.J., 289 ( Pt 2), 1993
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7D36
 | | Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. | | Deposit date: | 2020-09-18 | | Release date: | 2021-07-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction.
Eur.J.Med.Chem., 216, 2021
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3EMY
 | | Crystal structure of Trichoderma reesei aspartic proteinase complexed with pepstatin A | | Descriptor: | Pepstatin, Trichoderma reesei Aspartic protease | | Authors: | Nascimento, A.S, Krauchenco, S, Golubev, A.M, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2008-09-25 | | Release date: | 2008-10-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Statistical coupling analysis of aspartic proteinases based on crystal
structures of the Trichoderma reesei enzyme and its complex with pepstatin A.
J.Mol.Biol., 382, 2008
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4ZSR
 | | BACE crystal structure with tricyclic aminothiazine inhibitor | | Descriptor: | Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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7DCZ
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | | Deposit date: | 2020-10-27 | | Release date: | 2021-03-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
J.Med.Chem., 64, 2021
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7D5A
 | | Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D5U
 | | BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 2, N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, xaperone | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-28 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D2V
 | | Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D2X
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-17 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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7D5B
 | | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, CHLORIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
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5APR
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4ZSQ
 | | BACE crystal structure with tricyclic aminothiazine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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3ER3
 | | The active site of aspartic proteinases | | Descriptor: | 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine, ENDOTHIAPEPSIN | | Authors: | Al-Karadaghi, S, Cooper, J.B, Veerapandian, B, Hoover, D, Blundell, T.L. | | Deposit date: | 1991-01-02 | | Release date: | 1991-04-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Active Site of Aspartic Proteinases
FEBS Lett., 174, 1984
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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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5BWY
 | | Structure of proplasmepsin II from Plasmodium falciparum, Space Group P43212 | | Descriptor: | Plasmepsin-2 | | Authors: | Recacha, R, Akopjana, I, Tars, K, Jaudzems, K. | | Deposit date: | 2015-06-08 | | Release date: | 2015-12-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.644 Å) | | Cite: | Crystal structure of Plasmodium falciparum proplasmepsin IV: the plasticity of proplasmepsins.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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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: | 2024-11-27 | | 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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4ZSM
 | | BACE crystal structure with bicyclic aminothiazine fragment | | Descriptor: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4ZSP
 | | BACE crystal structure with bicyclic aminothiazine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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3FNS
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3F9Q
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