6THW
 
 | | IRAK4 in complex with inhibitor | | 分子名称: | 7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-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 | 2019-11-21 | | 公開日 | 2020-10-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.44 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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3BG8
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6THZ
 | | IRAK4 IN COMPLEX WITH inhibitor | | 分子名称: | 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-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 | 2019-11-21 | | 公開日 | 2020-10-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.38 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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4H1D
 | | Cocrystal structure of GlpG and DFP | | 分子名称: | DIISOPROPYL PHOSPHONATE, Rhomboid protease GlpG | | 著者 | Xue, Y, Ha, Y. | | 登録日 | 2012-09-10 | | 公開日 | 2013-05-01 | | 最終更新日 | 2013-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.8975 Å) | | 主引用文献 | Large lateral movement of transmembrane helix s5 is not required for substrate access to the active site of rhomboid intramembrane protease.
J.Biol.Chem., 288, 2013
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6ESN
 | | Ligand complex of RORg LBD | | 分子名称: | (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2017-10-23 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.84 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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6FGQ
 | | Ligand complex of RORg LBD | | 分子名称: | Nuclear receptor ROR-gamma, methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2018-01-11 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.37 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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1A7C
 | | HUMAN PLASMINOGEN ACTIVATOR INHIBITOR TYPE-1 IN COMPLEX WITH A PENTAPEPTIDE | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-D-ribopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PENTAPEPTIDE, ... | | 著者 | Xue, Y, Inghardt, T, Sjolin, L, Deinum, J. | | 登録日 | 1998-03-12 | | 公開日 | 1999-03-23 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Interfering with the inhibitory mechanism of serpins: crystal structure of a complex formed between cleaved plasminogen activator inhibitor type 1 and a reactive-centre loop peptide
Structure, 6, 1998
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1AG6
 | | PLASTOCYANIN FROM SPINACH | | 分子名称: | COPPER (II) ION, PLASTOCYANIN | | 著者 | Xue, Y, Okvist, M, Young, S. | | 登録日 | 1997-04-02 | | 公開日 | 1998-10-21 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystal structure of spinach plastocyanin at 1.7 A resolution.
Protein Sci., 7, 1998
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1BIC
 | | CRYSTALLOGRAPHIC ANALYSIS OF THR-200-> HIS HUMAN CARBONIC ANHYDRASE II AND ITS COMPLEX WITH THE SUBSTRATE, HCO3- | | 分子名称: | BICARBONATE ION, CARBONIC ANHYDRASE II, METHYL MERCURY ION, ... | | 著者 | Xue, Y, Vidgren, J, Svensson, L.A, Liljas, A, Jonsson, B.-H, Lindskog, S. | | 登録日 | 1992-09-01 | | 公開日 | 1993-10-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystallographic analysis of Thr-200-->His human carbonic anhydrase II and its complex with the substrate, HCO3-.
Proteins, 15, 1993
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1CAJ
 | | STRUCTURAL ANALYSIS OF THE ZINC HYDROXIDE-THR 199-GLU 106 HYDROGEN BONDING NETWORK IN HUMAN CARBONIC ANHYDRASE II | | 分子名称: | CARBONIC ANHYDRASE II, SULFATE ION, ZINC ION | | 著者 | Xue, Y, Liljas, A, Jonsson, B.-H, Lindskog, S. | | 登録日 | 1992-09-17 | | 公開日 | 1993-10-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structural analysis of the zinc hydroxide-Thr-199-Glu-106 hydrogen-bond network in human carbonic anhydrase II.
Proteins, 17, 1993
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1CAM
 | | STRUCTURAL ANALYSIS OF THE ZINC HYDROXIDE-THR 199-GLU 106 HYDROGEN BONDING NETWORK IN HUMAN CARBONIC ANHYDRASE II | | 分子名称: | BICARBONATE ION, CARBONIC ANHYDRASE II, ZINC ION | | 著者 | Xue, Y, Liljas, A, Jonsson, B.-H, Lindskog, S. | | 登録日 | 1992-09-17 | | 公開日 | 1993-10-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural analysis of the zinc hydroxide-Thr-199-Glu-106 hydrogen-bond network in human carbonic anhydrase II.
Proteins, 17, 1993
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1CAI
 | | STRUCTURAL ANALYSIS OF THE ZINC HYDROXIDE-THR 199-GLU 106 HYDROGEN BONDING NETWORK IN HUMAN CARBONIC ANHYDRASE II | | 分子名称: | CARBONIC ANHYDRASE II, SULFATE ION, ZINC ION | | 著者 | Xue, Y, Liljas, A, Jonsson, B.-H, Lindskog, S. | | 登録日 | 1992-09-17 | | 公開日 | 1993-10-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural analysis of the zinc hydroxide-Thr-199-Glu-106 hydrogen-bond network in human carbonic anhydrase II.
Proteins, 17, 1993
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1CAL
 | | STRUCTURAL ANALYSIS OF THE ZINC HYDROXIDE-THR 199-GLU 106 HYDROGEN BONDING NETWORK IN HUMAN CARBONIC ANHYDRASE II | | 分子名称: | CARBONIC ANHYDRASE II, ZINC ION | | 著者 | Xue, Y, Liljas, A, Jonsson, B.-H, Lindskog, S. | | 登録日 | 1992-09-17 | | 公開日 | 1993-10-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural analysis of the zinc hydroxide-Thr-199-Glu-106 hydrogen-bond network in human carbonic anhydrase II.
Proteins, 17, 1993
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1CAK
 | | STRUCTURAL ANALYSIS OF THE ZINC HYDROXIDE-THR 199-GLU 106 HYDROGEN BONDING NETWORK IN HUMAN CARBONIC ANHYDRASE II | | 分子名称: | CARBONIC ANHYDRASE II, SULFATE ION, ZINC ION | | 著者 | Xue, Y, Liljas, A, Jonsson, B.-H, Lindskog, S. | | 登録日 | 1992-09-17 | | 公開日 | 1993-10-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structural analysis of the zinc hydroxide-Thr-199-Glu-106 hydrogen-bond network in human carbonic anhydrase II.
Proteins, 17, 1993
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6F3G
 | | IRAK4 IN COMPLEX WITH inhibitor | | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine | | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | 登録日 | 2017-11-28 | | 公開日 | 2018-05-23 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
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6F3D
 | | IRAK4 IN COMPLEX WITH inhibitor | | 分子名称: | 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | 登録日 | 2017-11-28 | | 公開日 | 2018-05-23 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
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6F3I
 | | IRAK4 IN COMPLEX WITH inhibitor | | 分子名称: | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | 登録日 | 2017-11-28 | | 公開日 | 2018-05-23 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
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5FP0
 | | ligand complex structure of soluble epoxide hydrolase | | 分子名称: | BIFUNCTIONAL EPOXIDE HYDROLASE 2, DIMETHYL SULFOXIDE, N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide | | 著者 | Xue, Y, Olsson, T, Johansson, C.A, Oster, L, Beisel, H.G, Rohman, M, Karis, D, Backstrom, S. | | 登録日 | 2015-11-26 | | 公開日 | 2016-03-02 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Fragment Screening of Soluble Epoxide Hydrolase for Lead Generation-Structure-Based Hit Evaluation and Chemistry Exploration.
Chemmedchem, 11, 2016
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6F3E
 | | IRAK4 IN COMPLEX WITH inhibitor | | 分子名称: | 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | 登録日 | 2017-11-28 | | 公開日 | 2018-05-23 | | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
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4TWL
 | | Crystal structure of dioscorin complexed with ascorbate | | 分子名称: | ASCORBIC ACID, 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 | 2020-07-29 | | 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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7OFK
 | | Ligand complex of RORg LBD | | 分子名称: | (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2021-05-05 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
J.Med.Chem., 64, 2021
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7OFI
 | | 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]-~{N}'-methyl-butanediamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | | 著者 | Xue, Y, Aagaard, A, Narjes, F. | | 登録日 | 2021-05-05 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.953 Å) | | 主引用文献 | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
J.Med.Chem., 64, 2021
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5G42
 | | Ligand complex of RORg LBD | | 分子名称: | 5-chloranyl-2,3-dihydroindole-1-carboxamide, 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 (1.72 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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4BTM
 | | TTBK1 in complex with inhibitor | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, SULFATE ION, ... | | 著者 | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | | 登録日 | 2013-06-18 | | 公開日 | 2013-09-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | | 主引用文献 | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors.
Chemmedchem, 8, 2013
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5G43
 | | Ligand complex of RORg LBD | | 分子名称: | 2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE, 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 (2.58 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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