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PDB: 208 件
5NI7
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BU of 5ni7 by Molmil
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
5G44
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BU of 5g44 by Molmil
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
5G45
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BU of 5g45 by Molmil
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
5G46
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BU of 5g46 by Molmil
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
5L7H
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BU of 5l7h by Molmil
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
4TWM
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BU of 4twm by Molmil
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
2VB2
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BU of 2vb2 by Molmil
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
2VB3
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BU of 2vb3 by Molmil
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
1FRP
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BU of 1frp by Molmil
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
6R7J
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BU of 6r7j by Molmil
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
6R7K
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BU of 6r7k by Molmil
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
6R7A
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BU of 6r7a by Molmil
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
1CSM
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BU of 1csm by Molmil
THE CRYSTAL STRUCTURE OF ALLOSTERIC CHORISMATE MUTASE AT 2.2 ANGSTROMS RESOLUTION
分子名称: CHORISMATE MUTASE, TRYPTOPHAN
著者Xue, Y, Lipscomb, W.N.
登録日1994-08-22
公開日1995-09-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The crystal structure of allosteric chorismate mutase at 2.2-A resolution.
Proc.Natl.Acad.Sci.USA, 91, 1994
5NI5
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BU of 5ni5 by Molmil
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
5NI8
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BU of 5ni8 by Molmil
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
5NIB
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BU of 5nib by Molmil
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
7QG5
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BU of 7qg5 by Molmil
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
7QG2
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BU of 7qg2 by Molmil
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
7QG3
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BU of 7qg3 by Molmil
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
7QG1
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BU of 7qg1 by Molmil
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
6RFJ
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BU of 6rfj by Molmil
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
6RFI
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BU of 6rfi by Molmil
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
6THX
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BU of 6thx by Molmil
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
6TIA
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BU of 6tia by Molmil
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
6TI8
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BU of 6ti8 by Molmil
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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