1GEA
 
 | | RECEPTOR-BOUND CONFORMATION OF PACAP21 | | 分子名称: | PITUITARY ADENYLATE CYCLASE ACTIVATING POLYPEPTIDE | | 著者 | Inooka, H, Ohtaki, T, Kitahara, O, Ikegami, T, Endo, S, Kitada, C, Ogi, K, Onda, H, Fujino, M, Shirakawa, M. | | 登録日 | 2000-10-20 | | 公開日 | 2001-04-20 | | 最終更新日 | 2023-12-27 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Conformation of a peptide ligand bound to its G-protein coupled receptor.
Nat.Struct.Biol., 8, 2001
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3AP1
 | | Crystal structure of human tyrosylprotein sulfotransferase-2 complexed with PAP and C4 peptide | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, C4 peptide, GLYCEROL, ... | | 著者 | Teramoto, T, Fujikawa, Y, Kawaguchi, Y, Kurogi, K, Soejima, M, Adachi, R, Nakanishi, Y, Mishiro-Sato, E, Liu, M.-C, Sakakibara, Y, Suiko, M, Kimura, M, Kakuta, Y. | | 登録日 | 2010-10-09 | | 公開日 | 2011-10-26 | | 最終更新日 | 2013-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of human tyrosylprotein sulfotransferase-2 reveals the mechanism of protein tyrosine sulfation reaction.
Nat Commun, 4, 2013
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3AP2
 | | Crystal structure of human tyrosylprotein sulfotransferase-2 complexed with PAP,C4 peptide, and phosphate ion | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, C4 peptide, GLYCEROL, ... | | 著者 | Teramoto, T, Fujikawa, Y, Kawaguchi, Y, Kurogi, K, Soejima, M, Adachi, R, Nakanishi, Y, Mishiro-Sato, E, Liu, M.-C, Sakakibara, Y, Suiko, M, Kimura, M, Kakuta, Y. | | 登録日 | 2010-10-09 | | 公開日 | 2011-10-26 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structure of human tyrosylprotein sulfotransferase-2: Insights into substrate-binding and catalysis of post-translational protein tyrosine sulfation
To be Published
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3AP3
 | | Crystal structure of human tyrosylprotein sulfotransferase-2 complexed with PAP | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, Protein-tyrosine sulfotransferase 2 | | 著者 | Teramoto, T, Fujikawa, Y, Kawaguchi, Y, Kurogi, K, Soejima, M, Adachi, R, Nakanishi, Y, Mishiro-Sato, E, Liu, M.-C, Sakakibara, Y, Suiko, M, Kimura, M, Kakuta, Y. | | 登録日 | 2010-10-09 | | 公開日 | 2011-10-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Crystal structure of human tyrosylprotein sulfotransferase-2 reveals the mechanism of protein tyrosine sulfation reaction.
Nat Commun, 4, 2013
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4XRY
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Johnson, E.F, Fan, Y. | | 登録日 | 2015-01-21 | | 公開日 | 2015-05-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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4XRZ
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ... | | 著者 | Johnson, E.F, Fan, Y. | | 登録日 | 2015-01-21 | | 公開日 | 2015-05-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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4XXS
 | | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Parris, K.D, Pandit, J. | | 登録日 | 2015-01-30 | | 公開日 | 2015-04-01 | | 最終更新日 | 2015-04-22 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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4X2L
 | | Crystal structure of human BACE-1 bound to Compound 6 | | 分子名称: | (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Vajdos, F.F, Parris, K. | | 登録日 | 2014-11-26 | | 公開日 | 2015-03-04 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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4WY6
 | | Crystal structure of human BACE-1 bound to Compound 36 | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Vajdos, F.F. | | 登録日 | 2014-11-15 | | 公開日 | 2015-03-04 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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4WY1
 | | Crystal structure of human BACE-1 bound to Compound 24B | | 分子名称: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1 | | 著者 | Vajdos, F.F, Parris, K. | | 登録日 | 2014-11-14 | | 公開日 | 2015-03-04 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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2RRS
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7V1O
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2ZPT
 | | Crystal structure of mouse sulfotransferase SULT1D1 complex with PAP | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, GLYCEROL, Tyrosine-ester sulfotransferase | | 著者 | Teramoto, T, Sakakibara, Y, Inada, K, Liu, M.C, Suiko, M, Kimura, M, Kakuta, Y. | | 登録日 | 2008-07-28 | | 公開日 | 2008-11-18 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Crystal structure of mSULT1D1, a mouse catecholamine sulfotransferase
Febs Lett., 582, 2008
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4FM7
 | | Crystal Structure of BACE with Compound 14g | | 分子名称: | 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 | | 著者 | Vajdos, F.F, Varghese, A.H. | | 登録日 | 2012-06-15 | | 公開日 | 2012-10-03 | | 最終更新日 | 2013-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | 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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4FM8
 | | Crystal Structure of BACE with Compound 12a | | 分子名称: | (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, ... | | 著者 | Vajdos, F.F, Varghese, A.H. | | 登録日 | 2012-06-15 | | 公開日 | 2012-10-03 | | 最終更新日 | 2013-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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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7EOV
 | | Crystal structure of mouse cytosolic sulfotransferase mSULT2A8 in complex with PAP and cholic acid | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, CHOLIC ACID, cytosolic sulfotransferase SULT2A8 | | 著者 | Teramoto, T, Nishio, T, Kakuta, Y. | | 登録日 | 2021-04-22 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The crystal structure of mouse SULT2A8 reveals the mechanism of 7 alpha-hydroxyl, bile acid sulfation.
Biochem.Biophys.Res.Commun., 562, 2021
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5WRJ
 | | Crystal structure of human tyrosylprotein sulfotransferase-1 complexed with PAP and gastrin peptide | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, MAGNESIUM ION, Protein-tyrosine sulfotransferase 1, ... | | 著者 | Tanaka, S, Nishiyori, T, Kojo, H, Otsubo, R, Kakuta, Y. | | 登録日 | 2016-12-02 | | 公開日 | 2017-09-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1.
Sci Rep, 7, 2017
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5WRI
 | | Crystal structure of human tyrosylprotein sulfotransferase-1 complexed with PAP and C4 peptide | | 分子名称: | ADENOSINE-3'-5'-DIPHOSPHATE, ASP-PHE-GLU-ASP-TYR-GLU-PHE-ASP, GLYCEROL, ... | | 著者 | Tanaka, S, Nishiyori, T, Kojo, H, Otsubo, R, Kakuta, Y. | | 登録日 | 2016-12-02 | | 公開日 | 2017-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1.
Sci Rep, 7, 2017
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6J5L
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5TFU
 | | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | | 分子名称: | (4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Hsu, M.H, Johnson, E.F. | | 登録日 | 2016-09-26 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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5T1W
 | | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, CHLORIDE ION, ... | | 著者 | Parris, K.D, Vajdos, F. | | 登録日 | 2016-08-22 | | 公開日 | 2017-01-11 | | 最終更新日 | 2017-01-25 | | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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5T1U
 | | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | | 分子名称: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | 著者 | Parris, K.D, Vajdos, F. | | 登録日 | 2016-08-22 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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5TFT
 | | Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | | 分子名称: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Hsu, M.H, Johnson, E.F. | | 登録日 | 2016-09-26 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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7RFR
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.626 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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7RFU
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2022-01-05 | | 実験手法 | X-RAY DIFFRACTION (2.498 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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