8IFT
 
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | 分子名称: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2023-02-19 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | 分子名称: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2023-02-19 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | 分子名称: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2023-02-19 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGX
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | | 分子名称: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2023-02-21 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGY
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | 登録日 | 2023-02-21 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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5XMF
 | | Crystal structure of feline MHC class I for 2,1 angstrom | | 分子名称: | Beta-2-microglobulin, Gag polyprotein, MHC class I antigen alpha chain | | 著者 | Liang, R, Sun, Y, Wang, J, Wu, Y, Zhang, N, Xia, C. | | 登録日 | 2017-05-15 | | 公開日 | 2017-12-13 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Major Histocompatibility Complex Class I (FLA-E*01801) Molecular Structure in Domestic Cats Demonstrates Species-Specific Characteristics in Presenting Viral Antigen Peptides
J. Virol., 92, 2018
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6LNY
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6VIX
 | | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | | 分子名称: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | 著者 | Longenecker, K.L, Park, C.H, Qiu, W. | | 登録日 | 2020-01-14 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.116 Å) | | 主引用文献 | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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5LGG
 | | The N-terminal WD40 domain of Apc1 (Anaphase promoting complex subunit 1) | | 分子名称: | Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1 | | 著者 | Li, Q, Aibara, S, Barford, D. | | 登録日 | 2016-07-07 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | WD40 domain of Apc1 is critical for the coactivator-induced allosteric transition that stimulates APC/C catalytic activity.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6IEG
 | | Crystal structure of human MTR4 | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Exosome RNA helicase MTR4, MAGNESIUM ION | | 著者 | Chen, J.Y, Yun, C.H. | | 登録日 | 2018-09-14 | | 公開日 | 2019-04-03 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (3.55 Å) | | 主引用文献 | NRDE2 negatively regulates exosome functions by inhibiting MTR4 recruitment and exosome interaction.
Genes Dev., 33, 2019
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6IEH
 | | Crystal structures of the hMTR4-NRDE2 complex | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Exosome RNA helicase MTR4, ... | | 著者 | Chen, J.Y, Yun, C.H. | | 登録日 | 2018-09-14 | | 公開日 | 2019-04-03 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.892 Å) | | 主引用文献 | NRDE2 negatively regulates exosome functions by inhibiting MTR4 recruitment and exosome interaction.
Genes Dev., 33, 2019
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5VID
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5VLI
 | | Computationally designed inhibitor peptide HB1.6928.2.3 in complex with influenza hemagglutinin (A/PuertoRico/8/1934) | | 分子名称: | 2,5,8,11-TETRAOXATRIDECANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Bernard, S.M, Wilson, I.A. | | 登録日 | 2017-04-25 | | 公開日 | 2017-09-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.799 Å) | | 主引用文献 | Massively parallel de novo protein design for targeted therapeutics.
Nature, 550, 2017
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5HE5
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3G3E
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5VMR
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5HDV
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5HDX
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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 | | 分子名称: | (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 | | 著者 | Orth, P. | | 登録日 | 2016-01-05 | | 公開日 | 2016-03-16 | | 最終更新日 | 2016-04-27 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | 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
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4TZR
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561 | | 分子名称: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | | 著者 | Merritt, E.A. | | 登録日 | 2014-07-10 | | 公開日 | 2014-08-27 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016
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6DCG
 | | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | | 分子名称: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | | 登録日 | 2018-05-06 | | 公開日 | 2018-08-08 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
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7XA9
 | | Structure of Arabidopsis thaliana CLCa | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Chloride channel protein CLC-a, MAGNESIUM ION, ... | | 著者 | Ji, S, Jin, H, Kaiming, Z, Mingxing, W, Shanshan, L, Long, C. | | 登録日 | 2022-03-17 | | 公開日 | 2023-03-22 | | 実験手法 | ELECTRON MICROSCOPY (2.84 Å) | | 主引用文献 | Cryo-EM structure of the plant nitrate transporter AtCLCa reveals characteristics of the anion-binding site and the ATP-binding pocket.
J.Biol.Chem., 299, 2023
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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 | | 分子名称: | (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 | | 著者 | Orth, P. | | 登録日 | 2016-01-05 | | 公開日 | 2016-03-16 | | 最終更新日 | 2016-04-27 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | 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
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5HDZ
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5HD0
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