6I5H
 
 | | Crystal structure of CLK1 in complex with furanopyrimidin VN412 | | Descriptor: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, ... | | Authors: | Schroeder, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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6HT1
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with SGC-iMLLT (compound 92) | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-10-02 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6I5K
 | | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h) | | Descriptor: | 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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6HPW
 | | Crystal structure of ENL (MLLT1) in complex with compound 20 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HQ0
 | | Crystal structure of ENL (MLLT1), apo form | | Descriptor: | 1,2-ETHANEDIOL, Protein ENL | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HT0
 | | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-10-02 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6I1S
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 | | Descriptor: | (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione, 1,2-ETHANEDIOL, Activin receptor type-1, ... | | Authors: | Williams, E.P, Pinkas, D.M, Fortin, J, Newman, J.A, Bradshaw, W.J, Mahajan, P, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-10-30 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas.
Cancer Cell, 37, 2020
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6HPX
 | | Crystal structure of ENL (MLLT1) in complex with compound 19 | | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HP9
 | | Structure of the kinase domain of human DDR1 in complex with a 2-Amino-2,3-Dihydro-1H-Indene-5-Carboxamide-based inhibitor | | Descriptor: | (2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide, 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, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-19 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy.
J.Med.Chem., 62, 2019
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6HPY
 | | Crystal structure of ENL (MLLT1) in complex with compound 12 | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6I5L
 | | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) | | Descriptor: | 3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-13 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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6IBD
 | | The Phosphatase and C2 domains of Human SHIP1 | | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Williams, E.P, Fernandez-Cid, A, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2018-11-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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4XWX
 | | Crystal structure of the PTB domain of SHC | | Descriptor: | 1,2-ETHANEDIOL, SHC-transforming protein 1, SODIUM ION | | Authors: | Chaikuad, A, Tallant, C, Krojer, T, Dixon-Clarke, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-29 | | Release date: | 2015-02-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure of the PTB domain of SHC
To Be Published
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3L11
 | | Crystal Structure of the Ring Domain of RNF168 | | Descriptor: | E3 ubiquitin-protein ligase RNF168, MALONATE ION, ZINC ION | | Authors: | Neculai, D, Yermekbayeva, L, Crombet, L, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-12-10 | | Release date: | 2010-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Molecular insights into the function of RING finger (RNF)-containing proteins hRNF8 and hRNF168 in Ubc13/Mms2-dependent ubiquitylation.
J.Biol.Chem., 287, 2012
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5TF2
 | | CRYSTAL STRUCTURE OF THE WD40 DOMAIN OF THE HUMAN PROLACTIN REGULATORY ELEMENT-BINDING PROTEIN | | Descriptor: | Prolactin regulatory element-binding protein, UNKNOWN ATOM OR ION | | Authors: | Walker, J.R, Zhang, Q, Dong, A, Wernimont, A, Li, Y, He, H, Tempel, W, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Chen, Z, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-23 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | CRYSTAL STRUCTURE OF THE WD40 DOMAIN OF THE HUMAN PROLACTIN REGULATORY ELEMENT-BINDING PROTEIN (CASP target)
To be published
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3KR7
 | | Human tankyrase 2 - catalytic PARP domain | | Descriptor: | GLYCEROL, SULFATE ION, Tankyrase-2, ... | | Authors: | Karlberg, T, 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, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-11-18 | | Release date: | 2009-12-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for the interaction between tankyrase-2 and a potent Wnt-signaling inhibitor.
J.Med.Chem., 53, 2010
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5TEY
 | | Human METTL3-METTL14 complex | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, MAGNESIUM ION, ... | | Authors: | DONG, A, ZENG, H, LI, Y, TEMPEL, W, Seitova, A, Hutchinson, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-23 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Human METTL3-METTL14 complex
to be published
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3KU2
 | | Crystal Structure of inactivated form of CDPK1 from toxoplasma gondii, TGME49.101440 | | Descriptor: | Calmodulin-domain protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, UNKNOWN ATOM OR ION | | Authors: | Wernimont, A.K, Artz, J.D, Finnerty, P, Xiao, T, He, H, Mackenzie, F, Sinestera, G, Hassani, A.A, Wasney, G, Vedadi, M, Lourido, S, Bochkarev, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Sibley, D.L, Hui, R, Lin, Y.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-11-26 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of apicomplexan calcium-dependent protein kinases reveal mechanism of activation by calcium.
Nat.Struct.Mol.Biol., 17, 2010
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6F59
 | | Crystal structure of human Brachyury (T) G177D variant in complex with DNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Brachyury protein, DNA (26-MER), ... | | Authors: | Newman, J.A, Gavard, A.E, Krojer, T, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-12-01 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Crystal structure of human Brachyury (T) G177D variant in complex with DNA
To Be Published
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5TCK
 | | Second Bromodomain from Leishmania donovani LdBPK.091320 complexed with Bromosporine | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Bromosporine, ... | | Authors: | Lin, L.-H, Hou, C.F.D, Loppnau, P, Dong, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-15 | | Release date: | 2016-11-09 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Second Bromodomain from Leishmania donovani LdBPK.091320 complexed with Bromosporine
To Be Published
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3KVO
 | | Crystal structure of the catalytic domain of human Hydroxysteroid dehydrogenase like 2 (HSDL2) | | Descriptor: | Hydroxysteroid dehydrogenase-like protein 2, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Ugochukwu, E, Bhatia, C, Huang, J, Pilka, E, Muniz, J.R.C, Pike, A.C.W, Krojer, T, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Verdin, E.M, Oppermann, U, Kavanagh, K.L, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-11-30 | | Release date: | 2010-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of the catalytic domain of human Hydroxysteroid dehydrogenase like 2 (HSDL2)
To be Published
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5TH7
 | | Complex of SETD8 with MS453 | | Descriptor: | 1,2-ETHANEDIOL, N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide, N-lysine methyltransferase KMT5A, ... | | 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: | 2016-09-29 | | Release date: | 2016-11-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 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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3L42
 | | PWWP domain of human bromodomain and PHD finger containing protein 1 | | Descriptor: | Peregrin, UNKNOWN ATOM OR ION | | Authors: | Tempel, W, Zeng, H, Ni, S, Amaya, M.F, Dong, A, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-12-18 | | Release date: | 2010-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural and Histone Binding Ability Characterizations of Human PWWP Domains.
Plos One, 6, 2011
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5TTF
 | | Crystal structure of catalytic domain of G9a with MS012 | | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase EHMT2, N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine, ... | | Authors: | DONG, A, ZENG, H, LIU, J, XIONG, Y, BABAULT, N, JIN, J, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, WU, H, BROWN, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-11-03 | | Release date: | 2016-12-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
J. Med. Chem., 60, 2017
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3L50
 | | The crystal structure of human Glia Maturation Factor, Gamma (GMFG) | | Descriptor: | CHLORIDE ION, Glia maturation factor gamma | | Authors: | Ugochukwu, E, Pilka, E, Krysztofinska, E, Hapka, E, Krojer, T, Muniz, J, Vollmar, M, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Kavanagh, K.L, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of human Glia Maturation Factor, Gamma (GMFG)
To be Published
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