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: | 2021-04-07 | | 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
|
|
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: | 2023-11-29 | | 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
|
|
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: | 2023-11-29 | | 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
|
|
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: | 2021-04-07 | | 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
|
|
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: | 2023-11-29 | | 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
|
|
5HCO
 | | Endothiapepsin in complex with hydrazide | | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
|
|
5HDX
 | |
5HE4
 | | BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | | Descriptor: | (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P. | | Deposit date: | 2016-01-05 | | Release date: | 2016-03-16 | | Last modified: | 2016-04-27 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
|
|
5HE7
 | | BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | | Descriptor: | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1 | | Authors: | Orth, P. | | Deposit date: | 2016-01-05 | | Release date: | 2016-03-16 | | Last modified: | 2016-04-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
|
|
5HDZ
 | |
5HD0
 | |
5HDU
 | |
5HE5
 | |
5HCT
 | | Endothiapepsin in complex with biacylhydrazone | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-01-04 | | Release date: | 2016-07-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry.
Angew.Chem.Int.Ed.Engl., 55, 2016
|
|
5HU0
 | | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
|
|
5HTZ
 | | BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | | Descriptor: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
|
|
5I3X
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
|
|
5HDV
 | |
5HU1
 | | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | | Descriptor: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
|
|
5I3V
 | | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
|
|
5ISK
 | |
5IE1
 | | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | | Descriptor: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | | Deposit date: | 2016-02-24 | | Release date: | 2016-03-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.298 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
|
|
5I3Y
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
|
|
5IS4
 | |
5I70
 | | Crystal Structure of plasmepsin IV | | Descriptor: | Pepstatin A, Plasmepsin IV | | Authors: | Asojo, O.A. | | Deposit date: | 2016-02-16 | | Release date: | 2016-03-09 | | Last modified: | 2017-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure of plasmepsin IV
To Be Published
|
|
