5LXC
 
 | | Crystal structure of DYRK2 in complex with EHT 5372 (Compound 1) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-10-26 | | Last modified: | 2017-01-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
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4HBX
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.62 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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4HEB
 | | The Crystal structure of Maf protein of Bacillus subtilis | | Descriptor: | Septum formation protein Maf, UNKNOWN ATOM OR ION | | Authors: | Dong, A, Dombrovski, L, Brown, G, Flick, R, Tchigvintsev, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Iakounine, A, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-10-03 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Biochemical and structural studies of conserved maf proteins revealed nucleotide pyrophosphatases with a preference for modified nucleotides.
Chem.Biol., 20, 2013
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4MI0
 | | Human Enhancer of Zeste (Drosophila) Homolog 2(EZH2) | | Descriptor: | Histone-lysine N-methyltransferase EZH2, UNKNOWN ATOM OR ION, ZINC ION | | Authors: | Dong, A, Zeng, H, He, H, Wernimont, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-30 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the catalytic domain of EZH2 reveals conformational plasticity in cofactor and substrate binding sites and explains oncogenic mutations.
Plos One, 8, 2013
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5MUF
 | | Crystal structure of human phosphoglycerate mutase family member 5 (PGAM5) in its enzymatically active dodecameric form induced by the presence of the N-terminal WDPNWD motif | | Descriptor: | PHOSPHATE ION, Serine/threonine-protein phosphatase PGAM5, mitochondrial | | Authors: | Chaikuad, A, Alfano, I, Picaud, S, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of PGAM5 Provide Insight into Active Site Plasticity and Multimeric Assembly.
Structure, 25, 2017
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4I51
 | | Methyltransferase domain of HUMAN EUCHROMATIC HISTONE METHYLTRANSFERASE 1, mutant Y1211A | | Descriptor: | GLYCEROL, H3K9 NE-ALLYL PEPTIDE, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Dong, A, Zeng, H, Walker, J.R, Islam, K, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Lou, M, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-11-28 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Defining efficient enzyme-cofactor pairs for bioorthogonal profiling of protein methylation.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4HBV
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 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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4FMU
 | | Crystal structure of Methyltransferase domain of human SET domain-containing protein 2 Compound: Pr-SNF | | Descriptor: | (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid, Histone-lysine N-methyltransferase SETD2, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Zeng, H, Ibanez, G, Zheng, W, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-18 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
J.Am.Chem.Soc., 134, 2012
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4FK7
 | | Crystal structure of Certhrax catalytic domain | | Descriptor: | CHLORIDE ION, N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, Putative ADP-ribosyltransferase Certhrax, ... | | Authors: | Hong, B.S, Dimov, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-12 | | Release date: | 2012-09-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Certhrax Toxin, an Anthrax-related ADP-ribosyltransferase from Bacillus cereus.
J.Biol.Chem., 287, 2012
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4F7B
 | | Structure of the lysosomal domain of limp-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Neculai, D, Ravichandran, M, Seitova, A, Neculai, M, Pizzaro, J.C, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Dhe-Paganon, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-05-15 | | Release date: | 2013-10-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of LIMP-2 provides functional insights with implications for SR-BI and CD36.
Nature, 504, 2013
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5AJQ
 | | Human LOK (STK10) in complex with Bosutinib | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | | Authors: | Elkins, J.M, Salah, E, Pinkas, D.M, Krojer, T, Kopec, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-11 | | Last modified: | 2015-04-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Stk10 with Bosutinib
To be Published
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5NLB
 | | Crystal structure of human CUL3 N-terminal domain bound to KEAP1 BTB and 3-box | | Descriptor: | Cullin-3, Kelch-like ECH-associated protein 1 | | Authors: | Adamson, R, Krojer, T, Pinkas, D.M, Bartual, S.G, Burgess-Brown, N.A, Borkowska, O, Chalk, R, Newman, J.A, Kopec, J, Dixon-Clarke, S.E, Mathea, S, Sethi, R, Velupillai, S, Mackinnon, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2017-04-04 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Structural and biochemical characterization establishes a detailed understanding of KEAP1-CUL3 complex assembly.
Free Radic Biol Med, 204, 2023
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5NNC
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) | | Descriptor: | Bromodomain-containing protein 4, Histone H3 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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5NNG
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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5NNF
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated BAZ1B peptide (K221ac) | | Descriptor: | Bromodomain-containing protein 4, FLPH(ALY)YDVKL | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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4LOO
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Monoclinic crystal form) | | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | | Authors: | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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4LOQ
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form with bound sulphate) | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, ... | | Authors: | Chaikuad, A, DeNicola, G.F, Yue, W.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.319 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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4LEC
 | | Human Methyltransferase-Like Protein 21A | | Descriptor: | Protein-lysine methyltransferase METTL21A, S-ADENOSYL-L-HOMOCYSTEINE, UNKNOWN ATOM OR ION | | Authors: | Dong, A, Zeng, H, Fenner, M, Wernimont, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-06-25 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | The Crystal Structure of Human Methyltransferase-Like Protein 21A in Complex with SAH
To be Published
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5NND
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Histone H3 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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4LOP
 | | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form) | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, L(+)-TARTARIC ACID, ... | | Authors: | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-07-13 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1.
Nat.Struct.Mol.Biol., 20, 2013
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4GPJ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | | Descriptor: | (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
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4HBW
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.69 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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5NNE
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated TOP2A peptide (K1201ac/K1204ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GKA(ALY)GK(ALY)TQMY | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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4HBY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.59 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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