6CQ0
| TBK1 in Complex with Dimethyl Amino Analog of Amlexanox | 分子名称: | 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | 著者 | Beyett, T.S, Tesmer, J.J.G. | 登録日 | 2018-03-14 | 公開日 | 2018-12-05 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.19 Å) | 主引用文献 | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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3BYS
| co-crystal structure of Lck and aminopyrimidine amide 10b | 分子名称: | 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Proto-oncogene tyrosine-protein kinase LCK | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-09-16 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
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1SYV
| HLA-B*4405 complexed to the dominant self ligand EEFGRAYGF | 分子名称: | Beta-2-microglobulin, MHC class I antigen, major histocompatibility complex, ... | 著者 | Zernich, D, Purcell, A.W, Macdonald, W.A, Kjer-Nielsen, L, Ely, L.K, Laham, N, Crockford, T, Mifsud, N.A, Tait, B.D, Holdsworth, R, Brooks, A.G, Bottomley, S.P, Beddoe, T, Peh, C.A, Rossjohn, J, McCluskey, J. | 登録日 | 2004-04-02 | 公開日 | 2004-10-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Natural HLA class I polymorphism controls the pathway of antigen presentation and susceptibility to viral evasion J.Exp.Med., 200, 2004
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6BNY
| TBK1 in complex with tetrazole analog of amlexanox | 分子名称: | 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one, Serine/threonine-protein kinase TBK1 | 著者 | Beyett, T.S, Tesmer, J.J.G. | 登録日 | 2017-11-17 | 公開日 | 2018-09-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.341 Å) | 主引用文献 | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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6CET
| Cryo-EM structure of GATOR1 | 分子名称: | GATOR complex protein DEPDC5, GATOR complex protein NPRL2, GATOR complex protein NPRL3 | 著者 | Shen, K, Huang, R.K, Brignole, E.J, Yu, Z, Sabatini, D.M. | 登録日 | 2018-02-12 | 公開日 | 2018-03-28 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (4.4 Å) | 主引用文献 | Architecture of the human GATOR1 and GATOR1-Rag GTPases complexes. Nature, 556, 2018
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4BAD
| Hen egg-white lysozyme structure in complex with the europium tris- hydroxymethyltriazoledipicolinate complex at 1.35 A resolution. | 分子名称: | 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid, ACETATE ION, CHLORIDE ION, ... | 著者 | Talon, R, Kahn, R, Gautier, A, Nauton, L, Girard, E. | 登録日 | 2012-09-13 | 公開日 | 2012-11-14 | 最終更新日 | 2019-03-06 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Clicked Europium Dipicolinate Complexes for Protein X-Ray Structure Determination. Chem.Commun.(Camb.), 48, 2012
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6BOD
| TBK1 in complex with ethyl ester analog of amlexanox | 分子名称: | Serine/threonine-protein kinase TBK1, ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate | 著者 | Beyett, T.S, Tesmer, J.J.G. | 登録日 | 2017-11-19 | 公開日 | 2018-09-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.197 Å) | 主引用文献 | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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4BAF
| Hen egg-white lysozyme structure in complex with the europium tris- hydroxyethyltriazoledipicolinate complex at 1.51 A resolution. | 分子名称: | 4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid, ACETATE ION, CHLORIDE ION, ... | 著者 | Talon, R, Kahn, R, Gautier, A, Nauton, L, Girard, E. | 登録日 | 2012-09-14 | 公開日 | 2012-11-14 | 最終更新日 | 2019-03-06 | 実験手法 | X-RAY DIFFRACTION (1.507 Å) | 主引用文献 | Clicked Europium Dipicolinate Complexes for Protein X-Ray Structure Determination. Chem.Commun.(Camb.), 48, 2012
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4BAP
| Hen egg-white lysozyme structure in complex with the europium tris- hydroxyethylcholinetriazoledipicolinate complex at 1.21 A resolution. | 分子名称: | ACETATE ION, CHLORIDE ION, EUROPIUM (III) ION, ... | 著者 | Talon, R, Kahn, R, Gautier, A, Nauton, L, Girard, E. | 登録日 | 2012-09-14 | 公開日 | 2012-11-14 | 最終更新日 | 2019-03-06 | 実験手法 | X-RAY DIFFRACTION (1.207 Å) | 主引用文献 | Clicked Europium Dipicolinate Complexes for Protein X-Ray Structure Determination. Chem.Commun.(Camb.), 48, 2012
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7BG0
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4BAR
| Thaumatin from Thaumatococcus daniellii structure in complex with the europium tris-hydroxyethyltriazoledipicolinate complex at 1.20 A resolution. | 分子名称: | 4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid, EUROPIUM (III) ION, THAUMATIN-1 | 著者 | Talon, R, Kahn, R, Gautier, A, Nauton, L, Girard, E. | 登録日 | 2012-09-14 | 公開日 | 2012-11-14 | 最終更新日 | 2019-03-06 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Clicked europium dipicolinate complexes for protein X-ray structure determination. Chem. Commun. (Camb.), 48, 2012
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1SYS
| Crystal structure of HLA, B*4403, and peptide EEPTVIKKY | 分子名称: | Beta-2-microglobulin, Sorting nexin 5, leukocyte antigen (HLA) class I molecule | 著者 | Zernich, D, Purcell, A.W, Macdonald, W.A, Kjer-Nielsen, L, Ely, L.K, Laham, N, Crockford, T, Mifsud, N.A, Tait, B.D, Holdsworth, R, Brooks, A.G, Bottomley, S.P, Beddoe, T, Peh, C.A, Rossjohn, J, McCluskey, J. | 登録日 | 2004-04-01 | 公開日 | 2004-10-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Natural HLA class I polymorphism controls the pathway of antigen presentation and susceptibility to viral evasion J.Exp.Med., 200, 2004
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7E18
| Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53 | 分子名称: | 1,2-ETHANEDIOL, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, Replicase polyprotein 1ab | 著者 | Senda, M, Konno, S, Hayashi, Y, Senda, T. | 登録日 | 2021-02-01 | 公開日 | 2021-06-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J.Med.Chem., 65, 2022
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7E19
| Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5 | 分子名称: | (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase | 著者 | Senda, M, Konno, S, Hayashi, Y, Senda, T. | 登録日 | 2021-02-01 | 公開日 | 2021-06-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J.Med.Chem., 65, 2022
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4BAL
| Thaumatin from Thaumatococcus daniellii structure in complex with the europium tris-hydroxymethyltriazoledipicolinate complex at 1.30 A resolution. | 分子名称: | 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid, EUROPIUM (III) ION, THAUMATIN-1 | 著者 | Talon, R, Kahn, R, Gautier, A, Nauton, L, Girard, E. | 登録日 | 2012-09-14 | 公開日 | 2012-11-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.298 Å) | 主引用文献 | Clicked Europium Dipicolinate Complexes for Protein X-Ray Structure Determination. Chem.Commun.(Camb.), 48, 2012
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1N2R
| A natural selected dimorphism in HLA B*44 alters self, peptide reportoire and T cell recognition. | 分子名称: | ACETIC ACID, Beta-2-microglobulin, HLA DPA*0201 PEPTIDE, ... | 著者 | Macdonald, W.A, Purcell, A.W, Williams, D.S, Mifsud, N, Ely, L.K, Gorman, J.J, Clements, C.S, Kjer-Nielsen, L, Koelle, D.M, Brooks, A.G, Lovrecz, G.O, Lu, L, Rossjohn, J, McCluskey, J. | 登録日 | 2002-10-24 | 公開日 | 2004-03-16 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | A naturally selected dimorphism within the HLA-B44 supertype alters class I structure, peptide repertoire, and T cell recognition. J.Exp.Med., 198, 2003
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4CL3
| 1.70 A resolution structure of the malate dehydrogenase from Chloroflexus aurantiacus | 分子名称: | ACETATE ION, CADMIUM ION, CHLORIDE ION, ... | 著者 | Talon, R, Madern, D, Girard, E. | 登録日 | 2014-01-11 | 公開日 | 2014-02-05 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.699 Å) | 主引用文献 | An Experimental Point of View on Hydration/Solvation in Halophilic Proteins. Front.Microbiol., 5, 2014
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2J34
| CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | 分子名称: | 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Senger, S, Convery, M.A, Chan, C, Watson, N.S. | 登録日 | 2006-08-18 | 公開日 | 2006-09-27 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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2J38
| CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | 分子名称: | 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Senger, S, Convery, M.A, Chan, C, Watson, N.S. | 登録日 | 2006-08-18 | 公開日 | 2006-09-27 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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1M6O
| Crystal Structure of HLA B*4402 in complex with HLA DPA*0201 peptide | 分子名称: | Beta-2-microglobulin, HLA DPA*0201 peptide, HLA class I histocompatibility antigen, ... | 著者 | Macdonald, W.A, Purcell, A.W, Williams, D.S, Mifsud, N.A, Ely, L.K, Gorman, J.J, Clements, C.S, Kjer-Nielsen, L, Koelle, D.M, Brooks, A.G, Lovrecz, G.O, Lu, L, Rossjohn, J, McCluskey, J. | 登録日 | 2002-07-17 | 公開日 | 2003-09-02 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A naturally selected dimorphism within the HLA-B44 supertype alters class I structure, peptide repertoire, and T cell recognition. J.Exp.Med., 198, 2003
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3ZWL
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3QQU
| Cocrystal structure of unphosphorylated igf with pyrimidine 8 | 分子名称: | Insulin-like growth factor 1 receptor, N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine | 著者 | Huang, X. | 登録日 | 2011-02-16 | 公開日 | 2011-04-20 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Discovery of 2,4-bis-arylamino-1,3-pyrimidines as insulin-like growth factor-1 receptor (IGF-1R) inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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5T0N
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3BYM
| X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck | 分子名称: | N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-09-16 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity. J.Med.Chem., 51, 2008
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3BYO
| X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck | 分子名称: | 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-12-30 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity. J.Med.Chem., 51, 2008
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