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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4MEQ
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
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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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3ZHP
 | | Human MST3 (STK24) in complex with MO25beta | | Descriptor: | CALCIUM-BINDING PROTEIN 39-LIKE, SERINE/THREONINE-PROTEIN KINASE 24, SULFATE ION | | Authors: | Elkins, J.M, Szklarz, M, Krojer, T, Mehellou, Y, Alessi, D.R, Chaikaud, A, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | | Deposit date: | 2012-12-24 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Insights Into the Activation of Mst3 by Mo25.
Biochem.Biophys.Res.Commun., 431, 2013
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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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3ZKJ
 | | Crystal Structure of Ankyrin Repeat and Socs Box-Containing Protein 9 (Asb9) in Complex with Elonginb and Elonginc | | Descriptor: | 1,2-ETHANEDIOL, ANKYRIN REPEAT AND SOCS BOX PROTEIN 9, CHLORIDE ION, ... | | Authors: | Muniz, J.R.C, Guo, K, Zhang, Y, Ayinampudi, V, Savitsky, P, Keates, T, Filippakopoulos, P, Vollmar, M, Yue, W.W, Krojer, T, Ugochukwu, E, von Delft, F, Knapp, S, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2013-01-23 | | Release date: | 2013-01-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Molecular Architecture of the Ankyrin Socs Box Family of Cul5-Dependent E3 Ubiquitin Ligases
J.Mol.Biol., 425, 2013
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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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4A35
 | | Crystal structure of human Mitochondrial enolase superfamily member 1 (ENOSF1) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, MITOCHONDRIAL ENOLASE SUPERFAMILY MEMBER 1 | | Authors: | Muniz, J.R.C, Froese, D.S, Krojer, T, Vollmar, M, Canning, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Oppermann, U, Yue, W.W. | | Deposit date: | 2011-09-30 | | Release date: | 2011-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Enzymatic and structural characterization of rTS gamma provides insights into the function of rTS beta.
Biochemistry, 53, 2014
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6H3A
 | | Crystal structure of the KAP1 RBCC domain in complex with the SMARCAD1 CUE1 domain. | | Descriptor: | SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A containing DEAD/H box 1, Transcription intermediary factor 1-beta, ZINC ION | | Authors: | Newman, J.A, Aitkenhead, H, Lim, M, Williams, H.L, Svejstrup, J.Q, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2018-07-17 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (5.505 Å) | | Cite: | A Ubiquitin-Binding Domain that Binds a Structural Fold Distinct from that of Ubiquitin.
Structure, 27, 2019
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6GLB
 | | Crystal structure of JAK3 in complex with Compound 20 (FM484) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 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]propanenitrile, ... | | 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 (2 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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3UVD
 | | Crystal Structure of the bromodomain of human Transcription activator BRG1 (SMARCA4) in complex with N-Methyl-2-pyrrolidone | | Descriptor: | 1-methylpyrrolidin-2-one, Transcription activator BRG1 | | 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 (1.85 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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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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4MEN
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
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6HPZ
 | | Crystal structure of ENL (MLLT1) in complex with acetyllysine | | Descriptor: | 1,2-ETHANEDIOL, N(6)-ACETYLLYSINE, 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 (2.3 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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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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4MEP
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3-chloro-pyridone ligand | | Descriptor: | 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
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4MEO
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-methyl-quinoline ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
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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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3UVY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K16acK20ac) | | Descriptor: | Bromodomain-containing protein 4, Histone H4 | | 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: | 2011-11-30 | | Release date: | 2012-01-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.02 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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4ABL
 | | HUMAN PARP14 (ARTD8, BAL2) - MACRO DOMAIN 3 | | Descriptor: | BROMIDE ION, POLY [ADP-RIBOSE] POLYMERASE 14 | | Authors: | Karlberg, T, Moche, M, Thorsell, A.G, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Ekblad, T, Weigelt, J, Schuler, H. | | Deposit date: | 2011-12-08 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Recognition of Mono-Adp-Ribosylated Artd10 Substrates by Artd8 Macrodomains
Structure, 21, 2013
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4ABK
 | | HUMAN PARP14 (ARTD8, BAL2) - MACRO DOMAIN 3 IN COMPLEX WITH ADENOSINE- 5-DIPHOSPHORIBOSE | | Descriptor: | POLY [ADP-RIBOSE] POLYMERASE 14, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Karlberg, T, Moche, M, Thorsell, A.G, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Ekblad, T, Weigelt, J, Schuler, H. | | Deposit date: | 2011-12-08 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Recognition of Mono-Adp-Ribosylated Artd10 Substrates by Artd8 Macrodomains
Structure, 21, 2013
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4AF3
 | | Human Aurora B Kinase in complex with INCENP and VX-680 | | Descriptor: | AURORA KINASE B, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, INNER CENTROMERE PROTEIN | | Authors: | Elkins, J.M, Vollmar, M, Wang, J, Picaud, S, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Knapp, S. | | Deposit date: | 2012-01-16 | | Release date: | 2012-04-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal Structure of Human Aurora B in Complex with Incenp and Vx-680.
J.Med.Chem., 55, 2012
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4AD9
 | | Crystal structure of human LACTB2. | | Descriptor: | 1,2-ETHANEDIOL, BETA-LACTAMASE-LIKE PROTEIN 2, ZINC ION | | Authors: | Allerston, C.K, Krojer, T, Shrestha, B, Burgess Brown, N, Chalk, R, Elkins, J.M, Filippakopoulos, P, Pike, A.C.W, Muniz, J.R.C, Vollmar, M, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O. | | Deposit date: | 2011-12-22 | | Release date: | 2012-02-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Lactb2, a Metallo-Beta-Lactamase Protein, as a Human Mitochondrial Endoribonuclease
Nucleic Acids Res., 44, 2016
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4AVP
 | | Crystal structure of the DNA-binding domain of human ETV1. | | Descriptor: | 1,2-ETHANEDIOL, ETS TRANSLOCATION VARIANT 1 | | Authors: | Allerston, C.K, Cooper, C.D.O, Krojer, T, Chaikuad, A, Filippakopoulos, P, Canning, P, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Gileadi, O. | | Deposit date: | 2012-05-28 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structures of the Ets Domains of Transcription Factors Etv1, Etv4, Etv5 and Fev: Determinants of DNA Binding and Redox Regulation by Disulfide Bond Formation.
J.Biol.Chem., 290, 2015
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