4WLB
 
 | | Crystal structure of RORc in complex with a partial inverse agonist compound | | Descriptor: | L(+)-TARTARIC ACID, N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide, Nuclear receptor ROR-gamma, ... | | Authors: | Boenig, G, Hymowitz, S.G, Kiefer, J.R. | | Deposit date: | 2014-10-07 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | A reversed sulfonamide series of selective RORc inverse agonists.
Bioorg.Med.Chem.Lett., 24, 2014
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4WQP
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4QM0
 | | Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide, Nuclear receptor ROR-gamma | | Authors: | Boenig, G, Hymowitz, S.G, Wang, W. | | Deposit date: | 2014-06-14 | | Release date: | 2014-09-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists.
Bioorg.Med.Chem.Lett., 24, 2014
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6OKM
 | | Human OX40R (TNFRSF4) bound to Fab 3C8 | | Descriptor: | Fab 3C8 Heavy Chain, Fab 3C8 light chain, Tumor necrosis factor receptor superfamily member 4 | | Authors: | Boenig, G, Ultsch, M.H, Harris, S.F. | | Deposit date: | 2019-04-14 | | Release date: | 2019-08-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members.
Mabs, 11, 2019
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5BO1
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4WPF
 | | Crystal structure of RORc in complex with a phenyl sulfonamide agonist | | Descriptor: | N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide, Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS | | Authors: | Kiefer, J.R, Wallweber, H.A, de Leon Boenig, G, Hymowitz, S.G. | | Deposit date: | 2014-10-18 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Acs Med.Chem.Lett., 6, 2015
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6E27
 | | The CARD9 CARD domain-swapped dimer with a zinc ion bound to one of the two zinc binding sites | | Descriptor: | Caspase recruitment domain-containing protein 9, ZINC ION | | Authors: | Holliday, M.J, Ferrao, R, Boenig, G, Deuber, E.C, Fairbrother, W.J. | | Deposit date: | 2018-07-10 | | Release date: | 2018-09-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.811 Å) | | Cite: | Picomolar zinc binding modulates formation of Bcl10-nucleating assemblies of the caspase recruitment domain (CARD) of CARD9.
J. Biol. Chem., 293, 2018
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6E28
 | | The CARD9 CARD domain-swapped dimer | | Descriptor: | Caspase recruitment domain-containing protein 9 | | Authors: | Holliday, M.J, Ferrao, R, Boenig, G, Deuber, E.C, Fairbrother, W.J. | | Deposit date: | 2018-07-10 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Picomolar zinc binding modulates formation of Bcl10-nucleating assemblies of the caspase recruitment domain (CARD) of CARD9.
J. Biol. Chem., 293, 2018
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6OGX
 | | Ternary complex of OX40R (TNFRSF4) bound to Fab1 and Fab2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 1 Heavy Chain, Fab1 Light Chain, ... | | Authors: | Ultsch, M.H, Boenig, G, Harris, S.F. | | Deposit date: | 2019-04-03 | | Release date: | 2019-07-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members.
Mabs, 11, 2019
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6OKN
 | | OX40R (TNFRSF4) bound to Fab 1A7 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Fab 1A7 heavy chain, Fab 1A7 light chain, ... | | Authors: | Ultsch, M.H, Boenig, G, Harris, S.F. | | Deposit date: | 2019-04-14 | | Release date: | 2019-07-10 | | Last modified: | 2019-08-14 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members.
Mabs, 11, 2019
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5KTW
 | | CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide) | | Descriptor: | 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein | | Authors: | Murray, J.M, Boenig, G. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.087 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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6NYQ
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4G3E
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4G3F
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4G3D
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4G3C
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4NB6
 | | Crystal structure of the ligand binding domain of RORC with T0901317 | | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma | | Authors: | Hymowitz, S.G, Boenig-de Leon, G. | | Deposit date: | 2013-10-22 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure-based design of substituted hexafluoroisopropanol-arylsulfonamides as modulators of RORc.
Bioorg.Med.Chem.Lett., 23, 2013
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7T97
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7T99
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7T98
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5KTU
 | | Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold | | Descriptor: | 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone, CREB-binding protein, DIMETHYL SULFOXIDE | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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5W0Q
 | | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0F
 | | CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0L
 | | CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0I
 | | CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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