6T1L
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![BU of 6t1l by Molmil](/molmil-images/mine/6t1l) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 3 | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide | Authors: | Chaikuad, A, Heidenreich, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-04 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1. Acs Med.Chem.Lett., 10, 2019
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4IKP
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![BU of 4ikp by Molmil](/molmil-images/mine/4ikp) | Crystal structure of coactivator-associated arginine methyltransferase 1 with methylenesinefungin | Descriptor: | (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | Authors: | Dong, A, Dombrovski, L, He, H, Ibanez, G, Wernimont, A, Zheng, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2012-12-27 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion. Elife, 8, 2019
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6T1N
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![BU of 6t1n by Molmil](/molmil-images/mine/6t1n) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 5 | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | Authors: | Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-04 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1. Acs Med.Chem.Lett., 10, 2019
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5C0M
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![BU of 5c0m by Molmil](/molmil-images/mine/5c0m) | Crystal structure of SGF29 tandem tudor domain in complex with a Carba containing peptide | Descriptor: | Carba-containing peptide, GLYCEROL, SAGA-associated factor 29 homolog, ... | Authors: | Dong, A, Xu, C, Tempel, W, Cerovina, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2015-06-12 | Release date: | 2015-07-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins. Nat Commun, 6, 2015
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4QSR
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![BU of 4qsr by Molmil](/molmil-images/mine/4qsr) | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) with bound MPD | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATPase family AAA domain-containing protein 2, GLYCEROL, ... | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-06 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain MedChemComm, 5, 2014
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4QSX
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![BU of 4qsx by Molmil](/molmil-images/mine/4qsx) | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) in complex with 3'-deoxy thymidine | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, ATPase family AAA domain-containing protein 2, ... | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-07-06 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain MedChemComm, 5, 2014
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6TU9
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![BU of 6tu9 by Molmil](/molmil-images/mine/6tu9) | The ROR1 Pseudokinase Domain Bound To Ponatinib | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Inactive tyrosine-protein kinase transmembrane receptor ROR1 | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Niininen, W, Ungureanu, D, Shin, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | Deposit date: | 2020-01-04 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases. Mol.Cell, 79, 2020
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3CEY
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![BU of 3cey by Molmil](/molmil-images/mine/3cey) | Crystal structure of L3MBTL2 | Descriptor: | Lethal(3)malignant brain tumor-like 2 protein | Authors: | Nady, N, Guo, Y, Pan, P, Allali-Hassani, A, Qi, C, Zhu, H, Dong, A, Mackenzie, F, Crombet, L, Loppnau, P, Kozieradzki, I, Vedadi, M, Edwards, A.M, Weigelt, J, Bountra, C, Arrowsmith, C.H, Bochkarev, A, Read, R, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2008-02-29 | Release date: | 2008-05-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Methylation-state-specific recognition of histones by the MBT repeat protein L3MBTL2. Nucleic Acids Res., 37, 2009
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5CQ2
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![BU of 5cq2 by Molmil](/molmil-images/mine/5cq2) | Crystal Structure of tandem WW domains of ITCH in complex with TXNIP peptide | Descriptor: | E3 ubiquitin-protein ligase Itchy homolog, Thioredoxin-interacting protein, UNKNOWN ATOM OR ION | Authors: | Liu, Y, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2015-07-21 | Release date: | 2015-09-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural basis for the regulatory role of the PPxY motifs in the thioredoxin-interacting protein TXNIP. Biochem.J., 473, 2016
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5KCH
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![BU of 5kch by Molmil](/molmil-images/mine/5kch) | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density | Descriptor: | 4-methoxy-N-[(pyridin-2-yl)methyl]aniline, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, ... | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-06 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy To Be Published
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5KCO
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![BU of 5kco by Molmil](/molmil-images/mine/5kco) | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy | Descriptor: | DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, SULFATE ION, ... | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-06 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy To Be Published
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4A63
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![BU of 4a63 by Molmil](/molmil-images/mine/4a63) | Crystal structure of the p73-ASPP2 complex at 2.6A resolution | Descriptor: | ACETATE ION, APOPTOSIS STIMULATING OF P53 PROTEIN 2, TUMOUR PROTEIN 73, ... | Authors: | Canning, P, Sharpe, T, Krojer, T, Savitsky, P, Cooper, C.D.O, Salah, E, Keates, T, Muniz, J, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C, Bountra, C, Edwards, A, Bullock, A.N. | Deposit date: | 2011-10-31 | Release date: | 2011-12-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural Basis for Aspp2 Recognition by the Tumor Suppressor P73. J.Mol.Biol., 423, 2012
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4YLJ
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![BU of 4ylj by Molmil](/molmil-images/mine/4ylj) | Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j | Descriptor: | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Chaikuad, A, Falke, H, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
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6TXQ
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![BU of 6txq by Molmil](/molmil-images/mine/6txq) | The high resolution structure of the FERM domain and helical linker of human moesin | Descriptor: | ACETATE ION, Moesin | Authors: | Bradshaw, W.J, Katis, V.L, Kelly, J.J, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-01-14 | Release date: | 2020-01-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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5E1M
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![BU of 5e1m by Molmil](/molmil-images/mine/5e1m) | Crystal structure of NTMT1 in complex with 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: | 2015-09-29 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for substrate recognition by the human N-terminal methyltransferase 1. Genes Dev., 29, 2015
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5E2A
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![BU of 5e2a by Molmil](/molmil-images/mine/5e2a) | Crystal structure of NTMT1 in complex with N-terminally methylated 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: | 2015-09-30 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for substrate recognition by the human N-terminal methyltransferase 1. Genes Dev., 29, 2015
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6EKK
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![BU of 6ekk by Molmil](/molmil-images/mine/6ekk) | Crystal structure of GEF domain of DENND 1A in complex with Rab GTPase Rab35-GDP bound state. | Descriptor: | 1,2-ETHANEDIOL, DENN domain-containing protein 1A, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Srikannathasan, V, Szykowska, A, Tallant, C, Strain-Damerell, C, Kopec, J, Kupinska, K, Mukhopadhyay, S, Gavin, M, Wang, D, Chalk, R, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Huber, K. | Deposit date: | 2017-09-26 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Crystal structure of DENND1A-RAB35 complex with GDP bound state. To be published
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5L6W
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![BU of 5l6w by Molmil](/molmil-images/mine/5l6w) | Structure Of the LIMK1-ATPgammaS-CFL1 Complex | Descriptor: | Cofilin-1, LIM domain kinase 1, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | Authors: | Salah, E, Mathea, S, Oerum, S, Newman, J.A, Tallant, C, Adamson, R, Canning, P, Beltrami, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Bullock, A.N. | Deposit date: | 2016-05-31 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Structure Of the LIMK1-ATPgammaS-CFL1 Complex To Be Published
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5L78
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![BU of 5l78 by Molmil](/molmil-images/mine/5l78) | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form) | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, mitochondrial, ... | Authors: | Kopec, J, Pena, I.A, Rembeza, E, Strain-Damerell, C, Chalk, R, Borkowska, O, Goubin, S, Velupillai, S, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Arruda, P, Yue, W.W. | Deposit date: | 2016-06-02 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain (in NAD+ bound form) To Be Published
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4TLG
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![BU of 4tlg by Molmil](/molmil-images/mine/4tlg) | Crystal structure of SEC14-like protein 4 (SEC14L4) | Descriptor: | 1,2-ETHANEDIOL, SEC14-like protein 4, UNDECANOIC ACID | Authors: | Vollmar, M, Kopec, J, Kiyani, W, Shrestha, L, Sorrell, F, Krojer, T, Williams, E, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | Deposit date: | 2014-05-29 | Release date: | 2014-07-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal structure of SEC14-like protein 4 (SEC14L4) To Be Published
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5N2L
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![BU of 5n2l by Molmil](/molmil-images/mine/5n2l) | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, SULFATE ION, ... | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, 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: | 2017-02-07 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue To Be Published
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4JXT
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![BU of 4jxt by Molmil](/molmil-images/mine/4jxt) | CID of human RPRD1A in complex with a phosphorylated peptide from RPB1-CTD | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, Regulation of nuclear pre-mRNA domain-containing protein 1A, UNKNOWN ATOM OR ION | Authors: | Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC) | Deposit date: | 2013-03-28 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | RPRD1A and RPRD1B are human RNA polymerase II C-terminal domain scaffolds for Ser5 dephosphorylation. Nat.Struct.Mol.Biol., 21, 2014
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5LB8
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![BU of 5lb8 by Molmil](/molmil-images/mine/5lb8) | Crystal structure of human RECQL5 helicase APO form. | Descriptor: | ATP-dependent DNA helicase Q5, ZINC ION | Authors: | Newman, J.A, Aitkenhead, H, Savitsky, P, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-15 | Release date: | 2016-07-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Insights into the RecQ helicase mechanism revealed by the structure of the helicase domain of human RECQL5. Nucleic Acids Res., 45, 2017
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5DF6
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![BU of 5df6 by Molmil](/molmil-images/mine/5df6) | Crystal structure of PTPN11 tandem SH2 domains in complex with a TXNIP peptide | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, UNKNOWN ATOM OR ION, txnip | Authors: | Dong, A, Li, W, Tempel, W, Liu, Y, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2015-08-26 | Release date: | 2015-09-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structural basis for the regulatory role of the PPxY motifs in the thioredoxin-interacting protein TXNIP. Biochem.J., 473, 2016
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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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