6GES
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![BU of 6ges by Molmil](/molmil-images/mine/6ges) | Crystal structure of ERK1 covalently bound to SM1-71 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 3, N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, ... | Authors: | Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-04-27 | Release date: | 2019-02-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome. Cell Chem Biol, 26, 2019
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4RXJ
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![BU of 4rxj by Molmil](/molmil-images/mine/4rxj) | crystal structure of WHSC1L1-PWWP2 | Descriptor: | Histone-lysine N-methyltransferase NSD3, UNKNOWN ATOM OR ION | Authors: | Qin, S, Tempel, W, Dong, A, Li, Y, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2014-12-11 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Histone and DNA binding ability studies of the NSD subfamily of PWWP domains. Biochem.Biophys.Res.Commun., 569, 2021
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6G0P
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![BU of 6g0p by Molmil](/molmil-images/mine/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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6G35
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![BU of 6g35 by Molmil](/molmil-images/mine/6g35) | Crystal structure of haspin in complex with 5-bromotubercidin | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-bromotubercidin, BROMIDE 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 (1.55 Å) | Cite: | Halogen-Aromatic pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl., 57, 2018
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6G39
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![BU of 6g39 by Molmil](/molmil-images/mine/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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5SUJ
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![BU of 5suj by Molmil](/molmil-images/mine/5suj) | Crystal structure of uncharacterized protein LPG2148 from Legionella pneumophila | Descriptor: | Uncharacterized protein | Authors: | Chang, C, Xu, X, Cui, H, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2016-08-03 | Release date: | 2016-08-17 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (2.356 Å) | Cite: | Discovery of Ubiquitin Deamidases in the Pathogenic Arsenal of Legionella pneumophila. Cell Rep, 23, 2018
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6GIP
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![BU of 6gip by Molmil](/molmil-images/mine/6gip) | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. | Descriptor: | 1,2-ETHANEDIOL, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mathea, S, Chen, Z, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-05-14 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept. J. Med. Chem., 61, 2018
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6G36
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![BU of 6g36 by Molmil](/molmil-images/mine/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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6G5N
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![BU of 6g5n by Molmil](/molmil-images/mine/6g5n) | Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2018-03-29 | Release date: | 2018-04-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces Biorxiv, 2018
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4OCT
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![BU of 4oct by Molmil](/molmil-images/mine/4oct) | Crystal structure of human ALKBH5 crystallized in the presence of Mn^{2+} and 2-oxoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, MANGANESE (II) ION, RNA demethylase ALKBH5, ... | Authors: | Tempel, W, Chao, X, Liu, K, Dong, A, Cerovina, T, He, H, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2014-01-09 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structures of human ALKBH5 demethylase reveal a unique binding mode for specific single-stranded N6-methyladenosine RNA demethylation. J.Biol.Chem., 289, 2014
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6GLA
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![BU of 6gla by Molmil](/molmil-images/mine/6gla) | Crystal structure of JAK3 in complex with Compound 11 (FM481) | Descriptor: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | Authors: | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-05-23 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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4RVR
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![BU of 4rvr by Molmil](/molmil-images/mine/4rvr) | Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-11-27 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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6GY5
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![BU of 6gy5 by Molmil](/molmil-images/mine/6gy5) | Crystal structure of the kelch domain of human KLHL20 in complex with DAPK1 peptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Death-associated protein kinase 1, ... | Authors: | Chen, Z, Hozjan, V, Strain-Damerell, C, Williams, E, Wang, D, Cooper, C.D.O, Sanvitale, C.E, Fairhead, M, Carpenter, E.P, Pike, A.C.W, Krojer, T, Srikannathasan, V, Sorrell, F, Johansson, C, Mathea, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-06-28 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.086 Å) | Cite: | Structural Basis for Recruitment of DAPK1 to the KLHL20 E3 Ligase. Structure, 27, 2019
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6GWR
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![BU of 6gwr by Molmil](/molmil-images/mine/6gwr) | Structure of the kinase domain of human DDR1 in complex with a potent and selective inhibitor of DDR1 and DDR2 | Descriptor: | 1,2-ETHANEDIOL, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, Epithelial discoidin domain-containing receptor 1, ... | Authors: | Pinkas, D.M, Fox, A.E, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-06-25 | Release date: | 2018-08-08 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2. J. Med. Chem., 61, 2018
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5TE0
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![BU of 5te0 by Molmil](/molmil-images/mine/5te0) | Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 | Descriptor: | AP2-associated protein kinase 1, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Counago, R.M, Elkins, J.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-20 | Release date: | 2016-11-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 To Be Published
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4TXC
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![BU of 4txc by Molmil](/molmil-images/mine/4txc) | Crystal Structure of DAPK1 kinase domain in complex with a small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol, Death-associated protein kinase 1 | Authors: | Sorrell, F.J, Krojer, T, Wilbek, T.S, Skovgaard, T, Berthelsen, J, Dixon-Clarke, S, Chalk, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Stromgaard, K, Knapp, S. | Deposit date: | 2014-07-03 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Identification and characterization of a small-molecule inhibitor of death-associated protein kinase 1. Chembiochem, 16, 2015
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5DYL
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![BU of 5dyl by Molmil](/molmil-images/mine/5dyl) | Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium Vivax - Apo form | Descriptor: | cGMP-dependent protein kinase, putative | Authors: | Wernimont, A.K, Tempel, W, He, H, Seitova, A, Hills, T, Neculai, A.M, Baker, D.A, Flueck, C, Kettleborough, C.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, El Bakkouri, M, Structural Genomics Consortium (SGC) | Deposit date: | 2015-09-24 | Release date: | 2015-11-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5E16
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![BU of 5e16 by Molmil](/molmil-images/mine/5e16) | Co-crystal structure of the N-termial cGMP binding domain of Plasmodium falciparum PKG with cGMP | Descriptor: | CGMP-dependent protein kinase, CYCLIC GUANOSINE MONOPHOSPHATE | Authors: | El Bakkouri, M, Walker, J.R, Loppnau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Structural Genomics Consortium (SGC) | Deposit date: | 2015-09-29 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5DYK
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![BU of 5dyk by Molmil](/molmil-images/mine/5dyk) | Crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum - Apo form | Descriptor: | 1,2-ETHANEDIOL, CGMP-dependent protein kinase, GLYCEROL, ... | Authors: | Wernimont, A.K, Tempel, W, He, H, Seitova, A, Hills, T, Neculai, A.M, Baker, D.A, Flueck, C, Kettleborough, C.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, El Bakkouri, M, Structural Genomics Consortium (SGC) | Deposit date: | 2015-09-24 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structures of the cGMP-dependent protein kinase in malaria parasites reveal a unique structural relay mechanism for activation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5E2B
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![BU of 5e2b by Molmil](/molmil-images/mine/5e2b) | Crystal structure of NTMT1 in complex with N-terminally methylated PPKRIA 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: | 2015-09-30 | Release date: | 2015-10-28 | Last modified: | 2015-12-02 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for substrate recognition by the human N-terminal methyltransferase 1. Genes Dev., 29, 2015
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5ENJ
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![BU of 5enj by Molmil](/molmil-images/mine/5enj) | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-14 N11530 (SGC - Diamond I04-1 fragment screening) | Descriptor: | MAGNESIUM ION, PH-interacting protein, ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Szykowska, A, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem Sci, 7, 2016
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5EK9
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![BU of 5ek9 by Molmil](/molmil-images/mine/5ek9) | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor | Descriptor: | Bromodomain-containing protein 2, propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Picaud, S, Fedorov, O, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-03 | Release date: | 2016-11-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. Bioorg. Med. Chem., 26, 2018
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5ENE
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![BU of 5ene by Molmil](/molmil-images/mine/5ene) | Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with 5-Amino-2-benzyl-1,3-oxazole-4-carbonitrile (SGC - Diamond I04-1 fragment screening) | Descriptor: | 5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile, PH-interacting protein | Authors: | Krojer, T, Talon, R, Collins, P, Bradley, A, Cox, O, Amin, J, Szykowska, A, Burgess-Brown, N, Spencer, J, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem Sci, 7, 2016
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5F5A
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![BU of 5f5a by Molmil](/molmil-images/mine/5f5a) | Crystal Structure of human JMJD2D complexed with KDOAM16 | Descriptor: | 1,2-ETHANEDIOL, 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4D, ... | Authors: | Krojer, T, Vollmar, M, Crawley, L, Bradley, A.R, Szykowska, A, Ruda, G.F, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-12-04 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F5I
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![BU of 5f5i by Molmil](/molmil-images/mine/5f5i) | Crystal Structure of human JMJD2A complexed with KDOOA011340 | Descriptor: | 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Krojer, T, Vollmar, M, Crawley, L, Szykowska, A, Gileadi, C, Johansson, C, England, K, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2015-12-04 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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