5OSN
 
 | | Crystal Structure of Bovine Enterovirus 2 determined with Serial Femtosecond X-ray Crystallography | | 分子名称: | Capsid protein, GLUTAMIC ACID, POTASSIUM ION, ... | | 著者 | Roedig, P, Ginn, H.M, Pakendorf, T, Sutton, G, Harlos, K, Walter, T.S, Meyer, J, Fischer, P, Duman, R, Vartiainen, I, Reime, B, Warmer, M, Brewster, A.S, Young, I.D, Michels-Clark, T, Sauter, N.K, Kotecha, A, Kelly, J, Rowlands, D.J, Sikorsky, M, Nelson, S, Damiani, D.S, Alonso-Mori, R, Ren, J, Fry, E.E, David, C, Stuart, D.I, Wagner, A, Meents, A. | | 登録日 | 2017-08-17 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | High-speed fixed-target serial virus crystallography.
Nat. Methods, 14, 2017
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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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4CDX
 | | Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP12 | | 分子名称: | 1-(5-((3'-METHYL-[1,1'-BIPHENYL]-4-YL)OXY)PENTYL)-3-(, SODIUM ION, VP1, ... | | 著者 | De Colibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I. | | 登録日 | 2013-11-07 | | 公開日 | 2014-02-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules.
Nat.Struct.Mol.Biol., 21, 2014
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4CDW
 | | Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP4 | | 分子名称: | 1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one, SODIUM ION, VP1, ... | | 著者 | De Colibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I. | | 登録日 | 2013-11-06 | | 公開日 | 2014-02-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Nat.Struct.Mol.Biol., 21, 2014
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4CDU
 | | Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP3 | | 分子名称: | 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE, CHLORIDE ION, SODIUM ION, ... | | 著者 | De Colibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I. | | 登録日 | 2013-11-06 | | 公開日 | 2014-02-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Nat.Struct.Mol.Biol., 21, 2014
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4CEY
 | | Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor NLD | | 分子名称: | 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one, SODIUM ION, VP1, ... | | 著者 | De Colibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I. | | 登録日 | 2013-11-12 | | 公開日 | 2014-02-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Nat.Struct.Mol.Biol., 21, 2014
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4CDQ
 | | Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor GPP2 | | 分子名称: | 4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime, SODIUM ION, VP1, ... | | 著者 | DeColibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I. | | 登録日 | 2013-11-05 | | 公開日 | 2014-02-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Nat.Struct.Mol.Biol., 21, 2014
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4CEW
 | | Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor ALD | | 分子名称: | 4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide, VP1, VP2, ... | | 著者 | De Colibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I. | | 登録日 | 2013-11-12 | | 公開日 | 2014-02-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules.
Nat.Struct.Mol.Biol., 21, 2014
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6I2K
 | | Structure of EV71 complexed with its receptor SCARB2 | | 分子名称: | 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one, 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 | Zhou, D, Zhao, Y, Kotecha, A, Fry, E.E, Kelly, J, Wang, X, Rao, Z, Rowlands, D.J, Ren, J, Stuart, D.I. | | 登録日 | 2018-11-01 | | 公開日 | 2018-11-28 | | 最終更新日 | 2020-07-29 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Unexpected mode of engagement between enterovirus 71 and its receptor SCARB2.
Nat Microbiol, 4, 2019
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5L9A
 | | L-threonine dehydrogenase from trypanosoma brucei. | | 分子名称: | ACETATE ION, L-threonine 3-dehydrogenase | | 著者 | Erskine, P.T, Cooper, J.B, Adjogatse, E, Kelly, J, Wood, S.P. | | 登録日 | 2016-06-09 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structure and function of L-threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations.
Acta Crystallogr D Struct Biol, 74, 2018
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6X3P
 | | Co-structure of BTK kinase domain with L-005298385 inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | | 著者 | Fischmann, T.O. | | 登録日 | 2020-05-21 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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6X3N
 | | Co-structure of BTK kinase domain with L-005085737 inhibitor | | 分子名称: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | 著者 | Fischmann, T.O. | | 登録日 | 2020-05-21 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
 | | Co-structure of BTK kinase domain with L-005191930 inhibitor | | 分子名称: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | 著者 | Fischmann, T.O. | | 登録日 | 2020-05-21 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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5MQW
 | | High-speed fixed-target serial virus crystallography | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, GUANOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Roedig, P, Ginn, H.M, Pakendorf, T, Sutton, G, Harlos, K, Walter, T.S, Meyer, J, Fischer, P, Duman, R, Vartiainen, I, Reime, B, Warmer, M, Brewster, A.S, Young, I.D, Michels-Clark, T, Sauter, N.K, Sikorsky, M, Nelson, S, Damiani, D.S, Alonso-Mori, R, Ren, J, Fry, E.E, David, C, Stuart, D.I, Wagner, A, Meents, A. | | 登録日 | 2016-12-21 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | High-speed fixed-target serial virus crystallography.
Nat. Methods, 14, 2017
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6WBW
 | | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | | 分子名称: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2020-03-27 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 30, 2020
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6WBZ
 | | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | | 分子名称: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Klein, D.J, Yu, W. | | 登録日 | 2020-03-28 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 30, 2020
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6CPW
 | | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | | 分子名称: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Hruza, A, Hruza, A. | | 登録日 | 2018-03-14 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
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6XDM
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7KBH
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7KBG
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4BSW
 | | Heterodimeric Fc Antibody Azymetric Variant 2 | | 分子名称: | 1,2-ETHANEDIOL, HETERODIMERIC FC ANTIBODY AZYMETRIC VARIANT 2, IODIDE ION, ... | | 著者 | Suits, M.D.L, Spreter, T, Cabrera, E.E, Dixit, S.B, Lario, P.I, Poon, D.K.Y, D'Angelo, I.E.P, Boulanger, M.J. | | 登録日 | 2013-06-11 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Improving Biophysical Properties of a Bispecific Antibody Scaffold to Aid Developability: Quality by Molecular Design.
Mabs, 5, 2013
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4BSV
 | | Heterodimeric Fc Antibody Azymetric Variant 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, HETERODIMERIC FC ANTIBODY AZYMETRIC VARIANT 2, ... | | 著者 | Suits, M.D.L, Spreter, T, Cabrera, E.E, Dixit, S.B, Lario, P.I, Poon, D.K.Y, D'Angelo, I.E.P, Boulanger, M.J. | | 登録日 | 2013-06-11 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Improving Biophysical Properties of a Bispecific Antibody Scaffold to Aid Developability: Quality by Molecular Design.
Mabs, 5, 2013
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3BFP
 | | Crystal Structure of apo-PglD from Campylobacter jejuni | | 分子名称: | Acetyltransferase, CITRATE ANION | | 著者 | Rangarajan, E.S, Watson, D.C, Leclerc, S, Proteau, A, Cygler, M, Matte, A, Young, N.M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | | 登録日 | 2007-11-22 | | 公開日 | 2008-01-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structure and Active Site Residues of PglD, an N-Acetyltransferase from the Bacillosamine Synthetic Pathway Required for N-Glycan Synthesis in Campylobacter jejuni.
Biochemistry, 47, 2008
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2NQI
 | | Calpain 1 proteolytic core inactivated by WR13(R,R), an epoxysuccinyl-type inhibitor. | | 分子名称: | CALCIUM ION, Calpain-1 catalytic subunit, N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE | | 著者 | Cuerrier, D, Davies, P.L, Campbell, R.L, Moldoveanu, T. | | 登録日 | 2006-10-31 | | 公開日 | 2007-01-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Development of Calpain-specific Inactivators by Screening of Positional Scanning Epoxide Libraries
J.Biol.Chem., 282, 2007
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2NQG
 | | Calpain 1 proteolytic core inactivated by WR18(S,S), an epoxysuccinyl-type inhibitor. | | 分子名称: | 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]-L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE, CALCIUM ION, Calpain-1 catalytic subunit | | 著者 | Cuerrier, D, Davies, P.L, Campbell, R.L, Moldoveanu, T. | | 登録日 | 2006-10-31 | | 公開日 | 2007-01-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Development of Calpain-specific Inactivators by Screening of Positional Scanning Epoxide Libraries
J.Biol.Chem., 282, 2007
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