6ZWP
 
 | | p38a bound with SR348 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-07-28 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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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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7ABS
 | | Structure of human DCLRE1C/Artemis in complex with DNA - re-evaluation of 6WO0 | | Descriptor: | DNA (5'-D(*CP*AP*GP*C)-3'), DNA (5'-D(P*GP*CP*GP*AP*TP*CP*AP*GP*CP*T)-3'), Protein artemis, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-08 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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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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4FLP
 | | Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Bromodomain testis-specific protein, POTASSIUM ION | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Canning, P, Muniz, J, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bradner, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-15 | | Release date: | 2012-07-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Small-Molecule Inhibition of BRDT for Male Contraception.
Cell(Cambridge,Mass.), 150, 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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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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6ZEL
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F5 | | Descriptor: | 1,2-ETHANEDIOL, 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole, Bromodomain-containing protein 4 | | Authors: | Krojer, T, Martinez-Cartro, M, Picaud, S, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Barril, X, von Delft, F. | | Deposit date: | 2020-06-16 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F5
To Be Published
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6ZED
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F1 | | Descriptor: | 1,2-ETHANEDIOL, 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine, Bromodomain-containing protein 4 | | Authors: | Krojer, T, Martinez-Cartro, M, Picaud, S, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Barril, X, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-16 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F1
To Be Published
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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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7AFS
 | | The structure of Artemis variant D37A | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, Protein artemis, ... | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-20 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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7AGI
 | | The structure of Artemis variant H35D | | Descriptor: | 1,2-ETHANEDIOL, Protein artemis, ZINC ION | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-22 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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7B2X
 | | Crystal structure of human 5' exonuclease Appollo H61Y variant | | Descriptor: | 5' exonuclease Apollo, NICKEL (II) ION | | Authors: | Newman, J.A, Baddock, H.T, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, von Delft, F, Arrowshmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family.
Nucleic Acids Res., 49, 2021
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4HC4
 | | Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein arginine N-methyltransferase 6, ... | | Authors: | Dong, A, Zeng, H, He, H, El Bakkouri, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-28 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural basis of arginine asymmetrical dimethylation by PRMT6.
Biochem. J., 473, 2016
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7APV
 | | Structure of Artemis/DCLRE1C/SNM1C in complex with Ceftriaxone | | Descriptor: | 1,2-ETHANEDIOL, Ceftriaxone, NICKEL (II) ION, ... | | Authors: | Yosaatmadja, Y, Goubin, S, Newman, J.A, Mukhopadhyay, S.M.M, Dannerfjord, A.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-20 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition.
Nucleic Acids Res., 49, 2021
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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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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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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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4H12
 | | The crystal structure of methyltransferase domain of human SET domain-containing protein 2 in complex with S-adenosyl-L-homocysteine | | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase SETD2, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Amaya, M.F, Dong, A, Zeng, H, Mackenzie, F, Bunnage, M, Weigelt, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-10 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
J.Am.Chem.Soc., 134, 2012
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5OWR
 | | Human STK10 bound to dasatinib | | Descriptor: | CALCIUM ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Serine/threonine-protein kinase 10 | | Authors: | Szklarz, M, Muniz, J.R.C, Vollmar, M, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2017-09-04 | | Release date: | 2017-09-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Human STK10 bound to dasatinib
To Be Published
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5OWQ
 | | Human STK10 bound to dovitinib | | Descriptor: | 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, Serine/threonine-protein kinase 10 | | Authors: | Szklarz, M, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2017-09-04 | | Release date: | 2017-09-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human STK10 bound to dovitinib
To Be Published
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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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4IA9
 | | Crystal structure of human WD REPEAT DOMAIN 5 in complex with 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Dombrovski, L, Bolshan, Y, Getlik, M, Tempel, W, Kuznetsova, E, Wasney, G.A, Hajian, T, Poda, G, Nguyen, K.T, Schapira, M, Brown, P.J, Al-awar, R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Smil, D, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-06 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction.
ACS Med Chem Lett, 4, 2013
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2YDY
 | | Crystal structure of human S-adenosylmethionine synthetase 2, beta subunit in Orthorhombic crystal form | | Descriptor: | CHLORIDE ION, METHIONINE ADENOSYLTRANSFERASE 2 SUBUNIT BETA, SULFATE ION | | Authors: | Yue, W.W, Shafqat, N, Muniz, J.R.C, Pike, A.C.W, Chaikuad, A, Allerston, C.K, Gileadi, O, von Delft, F, Kavanagh, K.L, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U. | | Deposit date: | 2011-03-25 | | Release date: | 2011-04-20 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Insight Into S-Adenosylmethionine Biosynthesis from the Crystal Structures of the Human Methionine Adenosyltransferase Catalytic and Regulatory Subunits.
Biochem.J., 452, 2013
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