1CSM
 
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5NI7
 | | 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 (2.45 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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5NI5
 | | Ligand complex of RORg LBD | | Descriptor: | Nuclear receptor ROR-gamma, SODIUM ION, tethered SRC2-2 peptide, ... | | 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 (2.3 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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5NI8
 | | Ligand complex of RORg LBD | | Descriptor: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide, 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 (1.94 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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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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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 | | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | | Authors: | Xue, Y, Huang, S, Liang, J.-Y, Zhang, Y, Lipscomb, W.N. | | Deposit date: | 1994-08-26 | | Release date: | 1994-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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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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 | | Last modified: | 2024-05-15 | | 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 | | Last modified: | 2024-05-15 | | 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 | | Last modified: | 2024-05-15 | | 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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6ESN
 | | Ligand complex of RORg LBD | | Descriptor: | (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, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-10-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 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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6FGQ
 | | Ligand complex of RORg LBD | | Descriptor: | Nuclear receptor ROR-gamma, methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2018-01-11 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 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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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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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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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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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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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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6F3G
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | 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 | | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | Deposit date: | 2017-11-28 | | Release date: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | | Deposit date: | 2017-11-28 | | Release date: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Bioorg. Med. Chem., 26, 2018
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