5FE9
 
 | | Crystal structure of human PCAF bromodomain in complex with compound SL1122 (compound 13) | | Descriptor: | 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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4NR4
 | | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole, CREB-binding protein, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
TO BE PUBLISHED
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5FH7
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 18 | | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Sorrell, F.J, Krojer, T, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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5FE0
 | | Crystal structure of human PCAF bromodomain in complex with acetyllysine | | Descriptor: | Histone acetyltransferase KAT2B, N(6)-ACETYLLYSINE | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE7
 | | Crystal structure of human PCAF bromodomain in complex with fragment ZB2216 (fragment 11) | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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4NYW
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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5FE6
 | | Crystal structure of human PCAF bromodomain in complex with fragment ZB1916 (fragment 10) | | Descriptor: | (4-azanylpiperidin-1-yl)-cyclopropyl-methanone, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FH8
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 28 | | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one, DIMETHYL SULFOXIDE, ... | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Sorrell, F.J, Krojer, T, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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5FDZ
 | | Crystal structure of human PCAF bromodomain in complex with compound BDOMB00091a (compound 14) | | Descriptor: | 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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4NQM
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand | | Descriptor: | 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide, Bromodomain-containing protein 4, SUCCINIC ACID | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-25 | | Release date: | 2013-12-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand
To be Published
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5FE3
 | | Crystal structure of human PCAF bromodomain in complex with fragment MB360 (fragment 4) | | Descriptor: | 1,2-ETHANEDIOL, 4-methoxy-1,2-benzoxazol-3-amine, Histone acetyltransferase KAT2B | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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7AWC
 | | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with rosiglitazone | | Descriptor: | 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), GLYCEROL, ... | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-06 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions.
Cell Chem Biol, 28, 2021
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5FE5
 | | Crystal structure of human PCAF bromodomain in complex with fragment MB093 (fragment 7) | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FH6
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 10 | | Descriptor: | (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Krojer, T, Picaud, S, Fonseca, M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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4NR7
 | | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hay, D, Fedorov, O, Martin, S, Krojer, T, Nowak, R, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with an isoxazolyl-benzimidazole ligand
To be Published
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7AWD
 | | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with garcinoic acid | | Descriptor: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, CITRIC ACID, GLYCEROL, ... | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-06 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions.
Cell Chem Biol, 28, 2021
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5FE1
 | | Crystal structure of human PCAF bromodomain in complex with fragment BR004 (fragment 1) | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, Histone acetyltransferase KAT2B | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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5FE8
 | | Crystal structure of human PCAF bromodomain in complex with compound SL1126 (compound 12) | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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3K2L
 | | Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) | | Descriptor: | CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2, SODIUM ION, ... | | Authors: | Filippakopoulos, P, Myrianthopoulos, V, Soundararajan, M, Krojer, T, Hapka, E, Fedorov, O, Berridge, G, Wang, J, Shrestha, L, Pike, A.C.W, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Mikros, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-30 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structures of Down Syndrome Kinases, DYRKs, Reveal Mechanisms of Kinase Activation and Substrate Recognition.
Structure, 21, 2013
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5FE4
 | | Crystal structure of human PCAF bromodomain in complex with fragment MB364 (fragment 5) | | Descriptor: | 1,2-ETHANEDIOL, 2,3-dihydro-1,4-benzodioxine-5-carboxamide, Histone acetyltransferase KAT2B | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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4NYX
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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4NYV
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a quinazolin-one ligand | | Descriptor: | 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, CREB-binding protein | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, Martin, S, Monteiro, O.P, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a quinazolin-one ligand
TO BE PUBLISHED
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3KHF
 | | The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Microtubule-associated serine/threonine-protein kinase 3 | | Authors: | Roos, A, Elkins, J, Savitsky, P, Wang, J, Ugochukwu, E, Murray, J, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-30 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3)
To be Published
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3KVW
 | | Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) in complex with an indirubin ligand | | Descriptor: | (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Filippakopoulos, P, Myrianthopoulos, V, Kritsanida, M, Magiatis, P, Skaltsounis, A.L, Soundararajan, M, Krojer, T, Gileadi, O, Hapka, E, Fedorov, O, Berridge, G, Wang, J, Shrestha, L, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Mikros, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-11-30 | | Release date: | 2010-01-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) in complex with an indirubin ligand
To be Published
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4E96
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 | | Descriptor: | 1,2-ETHANEDIOL, 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Fish, P, Bunnage, M, Owen, D, Knapp, S, Cook, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-03-20 | | Release date: | 2012-04-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit.
J.Med.Chem., 55, 2012
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