5Q67
 
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 144) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3CXW
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand I | | Descriptor: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, CHLORIDE ION, Pimtide peptide, ... | | Authors: | Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, Roos, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-04-25 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes
J.Med.Chem., 55, 2012
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4BQA
 | | Crystal structure of the ETS domain of human ETS2 in complex with DNA | | Descriptor: | 5'-D(*AP*CP*CP*GP*GP*AP*AP*GP*TP*GP)-3', 5'-D(*CP*AP*CP*TP*TP*CP*CP*GP*GP*TP)-3', PROTEIN C-ETS-2 | | Authors: | Newman, J.A, Cooper, C.D.O, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Gileadi, O. | | Deposit date: | 2013-05-30 | | Release date: | 2013-06-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights Into the Autoregulation and Cooperativity of the Human Transcription Factor Ets-2.
J.Biol.Chem., 290, 2015
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4NR2
 | | Crystal structure of STK4 (MST1) SARAH domain | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 4 | | Authors: | Chaikuad, A, Krojer, T, Kopec, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2014-01-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of STK4 (MST1) SARAH domain
To be Published
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4NRB
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-1 N01197 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | | Authors: | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
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4NRC
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with compound-3 N01186 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, ... | | Authors: | Muniz, J.R.C, Felletar, I, Chaikuad, A, Filippakopoulos, P, Ferguson, F.M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Ciulli, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-11-26 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
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5RAP
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM000707a | | Descriptor: | (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine, CHLORIDE ION, Lysine-specific demethylase 3B, ... | | Authors: | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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4NXJ
 | | Crystal Structure of PF3D7_1475600, a bromodomain from Plasmodium Falciparum | | Descriptor: | Bromodomain protein | | Authors: | Wernimont, A.K, Loppnau, P, Knapp, S, Fonseca, M, Brennan, P.E, Dong, A, Walker, J.R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-09 | | Release date: | 2014-03-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal Structure of PF3D7_1475600, a bromodomain from Plasmodium Falciparum
TO BE PUBLISHED
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4NYW
 | | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | | Descriptor: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
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4L0N
 | | Crystal structure of STK3 (MST2) SARAH domain | | Descriptor: | Serine/threonine-protein kinase 3 | | Authors: | Chaikuad, A, Krojer, T, Newman, J.A, Dixon-Clarke, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-05-31 | | Release date: | 2013-06-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of STK3 (MST2) SARAH domain
To be Published
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3U2U
 | | Crystal Structure of Human Glycogenin-1 (GYG1) complexed with manganese, UDP and maltotetraose | | Descriptor: | GLYCEROL, Glycogenin-1, MANGANESE (II) ION, ... | | Authors: | Chaikuad, A, Froese, D.S, Krysztofinska, E, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Conformational plasticity of glycogenin and its maltosaccharide substrate during glycogen biogenesis.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3CY2
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand II | | Descriptor: | (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-04-25 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | 7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes
J.Med.Chem., 55, 2012
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2YD0
 | | Crystal structure of the soluble domain of human endoplasmic reticulum aminopeptidase 1 ERAP1 | | Descriptor: | 1,2-ETHANEDIOL, 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vollmar, M, Kochan, G, Krojer, T, Ugochukwu, E, Muniz, J.R.C, Raynor, J, Chaikuad, A, Allerston, C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structures of the Endoplasmic Reticulum Aminopeptidase-1 (Erap1) Reveal the Molecular Basis for N-Terminal Peptide Trimming.
Proc.Natl.Acad.Sci.USA, 108, 2011
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4CO8
 | | Structure of the DNA binding ETS domain of human ETV4 | | Descriptor: | 1,2-ETHANEDIOL, ETS TRANSLOCATION VARIANT 4 | | Authors: | Newman, J.A, Cooper, C.D.O, Shrestha, L, Burgess-Brown, N, Kopec, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2014-01-27 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.05 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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3V8D
 | | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol | | Descriptor: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cholesterol 7-alpha-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Strushkevich, N, Tempel, W, MacKenzie, F, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-12-22 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
To be Published
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4MR5
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with a quinazolinone ligand (RVX-OH) | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, ... | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-09-17 | | Release date: | 2013-11-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4MR3
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-OH) | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-09-17 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
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5Q25
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000532a | | Descriptor: | 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone, DNA cross-link repair 1A protein, MALONATE ION, ... | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-15 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q43
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 67) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q27
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000421a | | Descriptor: | 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide, DIMETHYL SULFOXIDE, DNA cross-link repair 1A protein, ... | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-15 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q68
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 145) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q3U
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 58) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q4B
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 76) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q34
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 32) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5Q5S
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 129) | | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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