2EXC
 
 | | Inhibitor complex of JNK3 | | Descriptor: | Mitogen-activated protein kinase 10, N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE | | Authors: | Xue, Y. | | Deposit date: | 2005-11-08 | | Release date: | 2006-11-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Inhibitor complex of JNK3
To be Published
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7OFK
 | | Ligand complex of RORg LBD | | Descriptor: | (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, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2021-05-05 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2021-05-05 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | 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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6THX
 | | IRAK4 in complex with inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | 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
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-22 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | 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
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-22 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | 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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6THW
 | | IRAK4 in complex with inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | 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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6THZ
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | 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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9AVK
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5L7H
 | | MCR IN COMPLEX WITH ligand | | Descriptor: | 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, ... | | Authors: | Xue, Y, Aagaard, A, Backstrom, S, Edman, K. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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1A7C
 | | HUMAN PLASMINOGEN ACTIVATOR INHIBITOR TYPE-1 IN COMPLEX WITH A PENTAPEPTIDE | | Descriptor: | 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, ... | | Authors: | Xue, Y, Inghardt, T, Sjolin, L, Deinum, J. | | Deposit date: | 1998-03-12 | | Release date: | 1999-03-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 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 | | Descriptor: | COPPER (II) ION, PLASTOCYANIN | | Authors: | Xue, Y, Okvist, M, Young, S. | | Deposit date: | 1997-04-02 | | Release date: | 1998-10-21 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 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- | | Descriptor: | BICARBONATE ION, CARBONIC ANHYDRASE II, METHYL MERCURY ION, ... | | Authors: | Xue, Y, Vidgren, J, Svensson, L.A, Liljas, A, Jonsson, B.-H, Lindskog, S. | | Deposit date: | 1992-09-01 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic analysis of Thr-200-->His human carbonic anhydrase II and its complex with the substrate, HCO3-.
Proteins, 15, 1993
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6R7A
 | | Ligand complex of RORg LBD | | Descriptor: | LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP-SER, Nuclear receptor ROR-gamma, SODIUM ION, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2019-03-28 | | Release date: | 2019-07-03 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | 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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6R7J
 | | Ligand complex of RORg LBD | | Descriptor: | (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, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2019-03-29 | | Release date: | 2019-07-03 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | 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
 | | Ligand complex of RORg LBD | | Descriptor: | (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, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F, von Berg, S. | | Deposit date: | 2019-03-29 | | Release date: | 2019-07-03 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | 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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6RFJ
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | Deposit date: | 2019-04-15 | | Release date: | 2019-10-30 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 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
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate | | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | Deposit date: | 2019-04-15 | | Release date: | 2019-10-30 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 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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7QG5
 | | IRAK4 in complex with inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG2
 | | IRAK4 in complex with inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.031 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG1
 | | IRAK4 in complex with inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG3
 | | IRAK4 in complex with inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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3BG8
 | | Crystal structure of Factor XIa in complex with Clavatadine A | | Descriptor: | BENZAMIDINE, Coagulation factor XIa light chain, N-(4-carbamimidamidobutyl)ethanamide, ... | | Authors: | Xue, Y, Oster, L. | | Deposit date: | 2007-11-26 | | Release date: | 2008-12-09 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa.
J.Med.Chem., 51, 2008
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4H1D
 | | Cocrystal structure of GlpG and DFP | | Descriptor: | DIISOPROPYL PHOSPHONATE, Rhomboid protease GlpG | | Authors: | Xue, Y, Ha, Y. | | Deposit date: | 2012-09-10 | | Release date: | 2013-05-01 | | Last modified: | 2013-06-26 | | Method: | X-RAY DIFFRACTION (2.8975 Å) | | Cite: | 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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5NIB
 | | Ligand complex of RORg LBD | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-03-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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