5NI7
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![BU of 5ni7 by Molmil](/molmil-images/mine/5ni7) | Ligand complex of RORg LBD | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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5G44
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![BU of 5g44 by Molmil](/molmil-images/mine/5g44) | Ligand complex of RORg LBD | 分子名称: | (4-pyrimidin-5-ylphenyl)methanol, 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide, 8-methoxy-2,3-dimethylquinoxalin-5-ol, ... | 著者 | Xue, Y, Guo, H, Hillertz, P. | 登録日 | 2016-05-04 | 公開日 | 2016-08-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem, 11, 2016
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5G45
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![BU of 5g45 by Molmil](/molmil-images/mine/5g45) | Ligand complex of RORg LBD | 分子名称: | 8-AMINO-3-QUINOLINOL, DIMETHYL SULFOXIDE, NUCLEAR RECEPTOR ROR-GAMMA, ... | 著者 | Xue, Y, Guo, H, Hillertz, P. | 登録日 | 2016-05-04 | 公開日 | 2016-08-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem, 11, 2016
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5G46
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![BU of 5g46 by Molmil](/molmil-images/mine/5g46) | Ligand complex of RORg LBD | 分子名称: | 2-ETHYL-4(1H)-QUINOLINONE, NUCLEAR RECEPTOR ROR-GAMMA, RORG, ... | 著者 | Xue, Y, Guo, H, Hillertz, P. | 登録日 | 2016-05-04 | 公開日 | 2016-08-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem, 11, 2016
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5L7H
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![BU of 5l7h by Molmil](/molmil-images/mine/5l7h) | MCR IN COMPLEX WITH ligand | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione, Mineralocorticoid receptor, ... | 著者 | Xue, Y, Aagaard, A, Backstrom, S, Edman, K. | 登録日 | 2016-06-03 | 公開日 | 2016-12-07 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity. ChemMedChem, 12, 2017
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4TWM
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![BU of 4twm by Molmil](/molmil-images/mine/4twm) | Crystal structure of dioscorin from Dioscorea japonica | 分子名称: | Dioscorin 5, SULFATE ION | 著者 | Xue, Y.L, Miyakawa, T, Nakamura, A, Tanokura, M. | 登録日 | 2014-07-01 | 公開日 | 2015-04-01 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Yam Tuber Storage Protein Reduces Plant Oxidants Using the Coupled Reactions as Carbonic Anhydrase and Dehydroascorbate Reductase Mol Plant, 8, 2015
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2VB2
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![BU of 2vb2 by Molmil](/molmil-images/mine/2vb2) | Crystal structure of Cu(I)CusF | 分子名称: | CATION EFFLUX SYSTEM PROTEIN CUSF, COPPER (II) ION, SULFATE ION | 著者 | Xue, Y, Davis, A.V, Balakrishnan, G, Stasser, J.P, Staehlin, B.M, Focia, P, Spiro, T.G, Penner-Hahn, J.E, O'Halloran, T.V. | 登録日 | 2007-09-06 | 公開日 | 2007-12-18 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Cu(I) Recognition Via Cation-Pi and Methionine Interactions in Cusf. Nat.Chem.Biol., 4, 2008
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2VB3
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![BU of 2vb3 by Molmil](/molmil-images/mine/2vb3) | Crystal structure of Ag(I)CusF | 分子名称: | CATION EFFLUX SYSTEM PROTEIN CUSF, SILVER ION | 著者 | Xue, Y, Davis, A.V, Balakrishnan, G, Stasser, J.P, Staehlin, B.M, Focia, P, Spiro, T.G, Penner-Hahn, J.E, O'Halloran, T.V. | 登録日 | 2007-09-06 | 公開日 | 2007-12-18 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Cu(I) Recognition Via Cation-Pi and Methionine Interactions in Cusf. Nat.Chem.Biol., 4, 2008
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1FRP
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![BU of 1frp by Molmil](/molmil-images/mine/1frp) | CRYSTAL STRUCTURE OF FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH FRUCTOSE-2,6-BISPHOSPHATE, AMP AND ZN2+ AT 2.0 ANGSTROMS RESOLUTION. ASPECTS OF SYNERGISM BETWEEN INHIBITORS | 分子名称: | 2,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | 著者 | Xue, Y, Huang, S, Liang, J.-Y, Zhang, Y, Lipscomb, W.N. | 登録日 | 1994-08-26 | 公開日 | 1994-11-30 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structure of fructose-1,6-bisphosphatase complexed with fructose 2,6-bisphosphate, AMP, and Zn2+ at 2.0-A resolution: aspects of synergism between inhibitors. Proc.Natl.Acad.Sci.USA, 91, 1994
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6R7J
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![BU of 6r7j by Molmil](/molmil-images/mine/6r7j) | Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2019-03-29 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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6R7K
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![BU of 6r7k by Molmil](/molmil-images/mine/6r7k) | Ligand complex of RORg LBD | 分子名称: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F, von Berg, S. | 登録日 | 2019-03-29 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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6R7A
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![BU of 6r7a by Molmil](/molmil-images/mine/6r7a) | Ligand complex of RORg LBD | 分子名称: | LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2019-03-28 | 公開日 | 2019-07-03 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2. Acs Med.Chem.Lett., 10, 2019
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1CSM
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![BU of 1csm by Molmil](/molmil-images/mine/1csm) | |
5NI5
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![BU of 5ni5 by Molmil](/molmil-images/mine/5ni5) | Ligand complex of RORg LBD | 分子名称: | Nuclear receptor ROR-gamma, SODIUM ION, tethered SRC2-2 peptide, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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5NI8
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![BU of 5ni8 by Molmil](/molmil-images/mine/5ni8) | Ligand complex of RORg LBD | 分子名称: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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5NIB
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![BU of 5nib by Molmil](/molmil-images/mine/5nib) | Ligand complex of RORg LBD | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | 著者 | Xue, Y, Aagaard, A, Narjes, F. | 登録日 | 2017-03-23 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design. J. Med. Chem., 61, 2018
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7QG5
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![BU of 7qg5 by Molmil](/molmil-images/mine/7qg5) | IRAK4 in complex with inhibitor | 分子名称: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG2
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![BU of 7qg2 by Molmil](/molmil-images/mine/7qg2) | IRAK4 in complex with inhibitor | 分子名称: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (3.031 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG3
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![BU of 7qg3 by Molmil](/molmil-images/mine/7qg3) | IRAK4 in complex with inhibitor | 分子名称: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG1
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![BU of 7qg1 by Molmil](/molmil-images/mine/7qg1) | IRAK4 in complex with inhibitor | 分子名称: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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6RFJ
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![BU of 6rfj by Molmil](/molmil-images/mine/6rfj) | IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2019-04-15 | 公開日 | 2019-10-30 | 最終更新日 | 2019-11-27 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma. J.Med.Chem., 62, 2019
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6RFI
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![BU of 6rfi by Molmil](/molmil-images/mine/6rfi) | IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2019-04-15 | 公開日 | 2019-10-30 | 最終更新日 | 2019-11-27 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88L265PMutant Diffuse Large B Cell Lymphoma. J.Med.Chem., 62, 2019
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6THX
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![BU of 6thx by Molmil](/molmil-images/mine/6thx) | IRAK4 in complex with inhibitor | 分子名称: | 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Degorce, S.L. | 登録日 | 2019-11-21 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6TIA
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![BU of 6tia by Molmil](/molmil-images/mine/6tia) | IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | 4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Degorce, S.L. | 登録日 | 2019-11-22 | 公開日 | 2020-10-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6TI8
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![BU of 6ti8 by Molmil](/molmil-images/mine/6ti8) | IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | Interleukin-1 receptor-associated kinase 4, ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide | 著者 | Xue, Y, Aagaard, A, Degorce, S.L. | 登録日 | 2019-11-22 | 公開日 | 2020-10-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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