6G39
 
 | | Crystal structure of haspin F605Y mutant in complex with 5-iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, (4R)-2-METHYLPENTANE-2,4-DIOL, IODIDE ION, ... | | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-24 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Angew. Chem. Int. Ed. Engl., 57, 2018
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3O70
 | | PHD-type zinc finger of human PHD finger protein 13 | | Descriptor: | GLYCEROL, PHD finger protein 13, ZINC ION | | Authors: | Lam, R, Bian, C.B, Xu, C, Kania, J, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-07-29 | | Release date: | 2010-09-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | PHF13 is a molecular reader and transcriptional co-regulator of H3K4me2/3.
Elife, 5, 2016
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6G0P
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1 | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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3C49
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948 | | Descriptor: | 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one, Poly(ADP-ribose) polymerase 3 | | Authors: | Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Helleday, T, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-29 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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3C4H
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor DR2313 | | Descriptor: | 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Poly(ADP-ribose) polymerase 3 | | Authors: | Lehtio, L, Collins, R, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-30 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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3O7A
 | | Crystal structure of PHF13 in complex with H3K4me3 | | Descriptor: | GLYCEROL, H3K4ME3 HISTONE 11MER-PEPTIDE, PHD finger protein 13 variant, ... | | Authors: | Bian, C.B, Lam, R, Xu, C, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-07-30 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | PHF13 is a molecular reader and transcriptional co-regulator of H3K4me2/3.
Elife, 5, 2016
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6G36
 | | Crystal structure of haspin in complex with 5-chlorotubercidin | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-chlorotubercidin, COBALT (II) ION, ... | | Authors: | Heroven, C, Chaikuad, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-24 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5FII
 | | Structure of a human aspartate kinase, chorismate mutase and TyrA domain. | | Descriptor: | PHENYLALANINE, PHENYLALANINE-4-HYDROXYLASE | | Authors: | Patel, D, Kopec, J, Shrestha, L, Fitzpatrick, F, Pinkas, D, Chaikuad, A, Dixon-Clarke, S, McCorvie, T.J, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | | Deposit date: | 2015-09-25 | | Release date: | 2016-03-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis for Ligand-Dependent Dimerization of Phenylalanine Hydroxylase Regulatory Domain.
Sci.Rep., 6, 2016
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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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3HMH
 | | Crystal structure of the second bromodomain of human TBP-associated factor RNA polymerase 1-like (TAF1L) | | Descriptor: | Transcription initiation factor TFIID 210 kDa subunit | | Authors: | Filippakopoulos, P, Picaud, S, Keates, T, Zhang, Y, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-05-29 | | Release date: | 2009-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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3U67
 | | Crystal structure of the N-terminal domain of Hsp90 from Leishmania major(LmjF33.0312)in complex with ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Heat shock protein 83-1, ... | | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Mackenzie, F, Fairlamb, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-12 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 2013
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3KUF
 | | The Crystal Structure of the Tudor Domains from FXR1 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Fragile X mental retardation syndrome-related protein 1, GLYCEROL | | Authors: | Bian, C, Guo, Y.H, Adams-Cioaba, M.A, Mackenzie, F, Kozieradzki, I, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-11-27 | | Release date: | 2010-01-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the Tudor domains from Fragile X mental retardation syndrome-related protein 1
To be Published
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3H9R
 | | Crystal structure of the kinase domain of type I activin receptor (ACVR1) in complex with FKBP12 and dorsomorphin | | Descriptor: | 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-1, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Chaikuad, A, Alfano, I, Shrestha, B, Muniz, J.R.C, Petrie, K, Fedorov, O, Phillips, C, Bishop, S, Mahajan, P, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-30 | | Release date: | 2009-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of the Bone Morphogenetic Protein Receptor ALK2 and Implications for Fibrodysplasia Ossificans Progressiva.
J.Biol.Chem., 287, 2012
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5E1B
 | | Crystal structure of NRMT1 in complex with SPKRIA peptide | | Descriptor: | GLYCEROL, N-terminal Xaa-Pro-Lys N-methyltransferase 1, RCC1, ... | | Authors: | Dong, C, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-09-29 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis for substrate recognition by the human N-terminal methyltransferase 1.
Genes Dev., 29, 2015
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5E8R
 | | Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) | | Descriptor: | CHLORIDE ION, N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine, Protein arginine N-methyltransferase 6, ... | | Authors: | DONG, A, ZENG, H, LIU, J, TEMPEL, W, Seitova, A, Hutchinson, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, JIN, J, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-10-14 | | Release date: | 2015-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A Potent, Selective, and Cell-Active Inhibitor of Human Type I Protein Arginine Methyltransferases.
Acs Chem.Biol., 11, 2016
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5T5G
 | | human SETD8 in complex with MS2177 | | Descriptor: | 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine, N-lysine methyltransferase KMT5A, UNKNOWN ATOM OR ION | | Authors: | Yu, W, Tempel, W, Babault, N, Ma, A, Butler, K.V, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-08-30 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
J. Med. Chem., 59, 2016
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3H9U
 | | S-adenosyl homocysteine hydrolase (SAHH) from Trypanosoma brucei | | Descriptor: | ADENOSINE, Adenosylhomocysteinase, GLYCEROL, ... | | Authors: | Siponen, M.I, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kragh Nielsen, T, Kotenyova, T, Kotzsch, A, Moche, M, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schueler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-30 | | Release date: | 2009-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of S-adenosyl homocysteine hydrolase (SAHH) from Trypanosoma brucei
To be Published
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3SE2
 | | Human poly(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with 6(5H)-phenanthridinone | | Descriptor: | 3-aminobenzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Ekblad, T, Graslund, S, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Thorsell, A.G, Tresaugues, L, Weigelt, J, Siponen, M.I, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-10 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Nat.Biotechnol., 30, 2012
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3OPD
 | | Crystal Structure of the N-terminal domain of an HSP90 from Trypanosoma Brucei, Tb10.26.1080 in the presence of a benzamide derivative | | Descriptor: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide, Heat shock protein 83 | | Authors: | Pizarro, J.C, Wernimont, A.K, Hutchinson, A, Sullivan, H, Chamberlain, K, Weadge, J, Cossar, D, Li, Y, Kozieradzki, I, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-08-31 | | Release date: | 2010-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Exploring the Trypanosoma brucei Hsp83 potential as a target for structure guided drug design.
PLoS Negl Trop Dis, 7, 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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3UW9
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac) | | Descriptor: | Bromodomain-containing protein 4, histone 4 peptide (H4K8acK12ac) | | Authors: | Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-12-01 | | Release date: | 2012-03-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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3UV5
 | | Crystal Structure of the tandem bromodomains of human Transcription initiation factor TFIID subunit 1 (TAF1) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcription initiation factor TFIID subunit 1 | | Authors: | Filippakopoulos, P, Felletar, I, Picaud, S, Keates, T, Muniz, J, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-11-29 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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3UVX
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K12acK16ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, FORMIC ACID, ... | | Authors: | Filippakopoulos, P, Picaud, S, Keates, T, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-11-30 | | Release date: | 2012-01-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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4L59
 | | Crystal structure of the 3-MBT repeat domain of L3MBTL3 and UNC2533 complex | | Descriptor: | 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}piperidine, Lethal(3)malignant brain tumor-like protein 3, SULFATE ION, ... | | Authors: | Zhong, N, Dong, A, Ravichandran, M, Camerino, M.A, Dickson, B.M, James, L.I, Baughman, B.M, Norris, J.L, Kireev, D.B, Janzen, W.P, Graslund, S, Frye, S.V, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-06-10 | | Release date: | 2013-07-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface.
Medchemcomm, 4, 2013
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3CEK
 | | Crystal structure of human dual specificity protein kinase (TTK) | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK | | Authors: | Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Roos, A, Pilka, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-29 | | Release date: | 2008-03-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function.
Nat.Chem.Biol., 6, 2010
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