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PDB: 30 results

3VQU
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CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide
Descriptor: 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide, Dual specificity protein kinase TTK, IODIDE ION
Authors:Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Higashino, K, Okano, Y, Tadano, G, Tachibana, Y, Sato, Y, Inoue, M, Wada, T, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Tagashira, S, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Yamamoto, T, Higaki, M, Endoh, T, Ueda, K, Shiota, T, Murai, H, Nakamura, Y.
Deposit date:2012-03-30
Release date:2012-06-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation.
Acs Med.Chem.Lett., 3, 2012
3W1F
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Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide
Descriptor: 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide, Dual specificity protein kinase TTK
Authors:Kusakabe, K, Ide, N, Daigo, Y, Tachibana, Y, Itoh, T, Yamamoto, T, Hashizume, H, Hato, Y, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Higaki, M, Ueda, K, Yoshizawa, H, Baba, Y, Shiota, T, Murai, H, Nakamura, Y.
Deposit date:2012-11-14
Release date:2013-06-26
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125)
J.Med.Chem., 56, 2013
3WZJ
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CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide
Descriptor: 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide, Dual specificity protein kinase TTK
Authors:Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y.
Deposit date:2014-09-29
Release date:2015-02-11
Last modified:2022-08-24
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
3WZK
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CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide
Descriptor: CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
Authors:Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y.
Deposit date:2014-09-29
Release date:2015-02-11
Last modified:2022-08-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
3WYY
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CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide
Descriptor: (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide, Dual specificity protein kinase TTK
Authors:Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Murai, H, Nakamura, Y.
Deposit date:2014-09-10
Release date:2015-04-08
Last modified:2022-08-24
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Bioorg.Med.Chem., 23, 2015
3WYX
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CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile
Descriptor: 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, Dual specificity protein kinase TTK, IODIDE ION
Authors:Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y.
Deposit date:2014-09-09
Release date:2015-04-08
Last modified:2022-08-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Bioorg.Med.Chem., 23, 2015
3A8U
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Crystal Structure of omega-Amino Acid:Pyruvate Aminotransferase
Descriptor: Omega-amino acid--pyruvate aminotransferase, PYRIDOXAL-5'-PHOSPHATE
Authors:Watanabe, N, Sakabe, N, Sakabe, K, Sasaki, K.
Deposit date:2009-10-11
Release date:2009-11-10
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of omega-Amino Acid:Pyruvate Aminotransferase
to be published
3W80
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Crystal structure of dodecamer human insulin with double C-axis length of the hexamer 2 Zn insulin cell
Descriptor: Insulin, ZINC ION
Authors:Murayoshi, M, Sasaki, K, Sakabe, N, Sakabe, K.
Deposit date:2013-03-11
Release date:2013-07-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal structure of dodecamer insulin with double C-axis length of the hexamer 2 Zn insulin celll
To be Published
3W7Y
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0.92A structure of 2Zn human insulin at 100K
Descriptor: Insulin, ZINC ION
Authors:Sakabe, N, Sakabe, K, Sasaki, K, Murayoshi, M.
Deposit date:2013-03-11
Release date:2013-07-03
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (0.92 Å)
Cite:0.92A structure of 2Zn human insulin at 100K
To be Published
3W7Z
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1.15A structure of human 2Zn insulin at 293K
Descriptor: Insulin, ZINC ION
Authors:Hoshikawa, N, Sasaki, K, Sakabe, N, Sakabe, K.
Deposit date:2013-03-11
Release date:2013-07-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:1.15A structure of human 2Zn insulin at 293K
To be Published
3W3D
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BU of 3w3d by Molmil
Crystal structure of smooth muscle G actin DNase I complex
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Actin, gamma-enteric smooth muscle, ...
Authors:Sakabe, N, Sakabe, K, Sasaki, K, Kondo, H, Shimomur, M.
Deposit date:2012-12-20
Release date:2013-01-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Refined structure and solvent network of chicken gizzard G-actin DNase 1 complex at 1.8A resolution
Acta Crystallogr.,Sect.A, 49, 1993
3W3E
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Structure of Vigna unguiculata chitinase with regulation activity of the plant cell wall
Descriptor: Cotyledoneous yieldin-like protein
Authors:Morohashi, K, Sasaki, K, Sakabe, N, Sakabe, K.
Deposit date:2012-12-20
Release date:2013-01-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Three-dimensional structure analysis of Vigna unguiculata chitinase with regulation activity of the yield threshold of cell wall
To be Published
6JSF
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Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
Authors:Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I.
Deposit date:2019-04-08
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
6JSN
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Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I.
Deposit date:2019-04-08
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
6JT3
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BU of 6jt3 by Molmil
Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tadano, G, Komano, K, Yoshida, S, Suzuki, S, Nakahara, K, Fuchino, K, Fujimoto, K, Matsuoka, E, Yamamoto, T, Asada, N, Ito, H, Sakaguchi, G, Kanegawa, N, Kido, Y, Ando, S, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Bergh, A.V.D, Austin, N, Gijsen, H.J.M, Yamano, Y, Iso, Y, Kusakabe, K.I.
Deposit date:2019-04-08
Release date:2019-10-30
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose.
J.Med.Chem., 62, 2019
6JT4
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Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Anan, K, Iso, Y, Oguma, T, Nakahara, K, Suzuki, S, Yamamoto, T, Matsuoka, E, Ito, H, Sakaguchi, G, Ando, S, Morimoto, K, Kanegawa, N, Kido, Y, Kawachi, T, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Austin, N, Bergh, A.V.D, Verboven, P, Bischoff, F, Gijsen, H.J.M, Yamano, Y, Kusakabe, K.I.
Deposit date:2019-04-08
Release date:2020-01-15
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Trifluoromethyl Dihydrothiazine-Based beta-Secretase (BACE1) Inhibitors with Robust Central beta-Amyloid Reduction and Minimal Covalent Binding Burden.
Chemmedchem, 14, 2019
5YGY
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Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K.
Deposit date:2017-09-27
Release date:2018-05-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain
J. Med. Chem., 61, 2018
5YGX
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Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Nakahara, K, Fuchino, K, Komano, K, Asada, N, Tadano, G, Hasegawa, T, Yamamoto, T, Sako, Y, Ogawa, M, Unemura, C, Hosono, M, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K.
Deposit date:2017-09-27
Release date:2018-08-08
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine beta-Secretase (BACE1) Inhibitors via Active Conformation Stabilization
J. Med. Chem., 61, 2018
6JSE
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Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
Authors:Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I.
Deposit date:2019-04-08
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
6JSG
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Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I.
Deposit date:2019-04-08
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
6JSZ
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BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide
Descriptor: Beta-secretase 2, CHLORIDE ION, N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide, ...
Authors:Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I.
Deposit date:2019-04-08
Release date:2019-08-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
7DCZ
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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:2023-11-29
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
7D5A
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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
7D5U
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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
7D2V
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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

 

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