PDB: 8861 resultsInfo pagesStatus searchChemie searchBIRD

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6G9H	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.73 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
7G9G	ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with PCM-0102236-001 Descriptor: DIMETHYL SULFOXIDE, FORMIC ACID, N-(2-methoxyphenyl)acetamide, ... Authors: Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. Deposit date: 2023-06-22 Release date: 2023-07-12 Method: X-RAY DIFFRACTION (2.079 Å) Cite: ARHGEF2 PanDDA analysis group deposition To Be Published
7G9H	ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with PCM-0102245-001 Descriptor: (2S)-4-(chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... Authors: Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. Deposit date: 2023-06-22 Release date: 2023-07-12 Method: X-RAY DIFFRACTION (2.746 Å) Cite: ARHGEF2 PanDDA analysis group deposition To Be Published
7G82	ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1079512010 Descriptor: 6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ... Authors: Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. Deposit date: 2023-06-22 Release date: 2023-07-12 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.409 Å) Cite: ARHGEF2 PanDDA analysis group deposition To Be Published
7G83	ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z108545814 Descriptor: 3-propanamido-1-benzofuran-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... Authors: Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. Deposit date: 2023-06-22 Release date: 2023-07-12 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.31 Å) Cite: ARHGEF2 PanDDA analysis group deposition To Be Published
6G93	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.67 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
7G8Y	ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1449748885 Descriptor: DIMETHYL SULFOXIDE, FORMIC ACID, N-(4-methoxyphenyl)glycinamide, ... Authors: Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. Deposit date: 2023-06-22 Release date: 2023-07-12 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.75 Å) Cite: ARHGEF2 PanDDA analysis group deposition To Be Published
6G9J	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
3UV4	Crystal Structure of the second bromodomain of human Transcription initiation factor TFIID subunit 1 (TAF1) Descriptor: 1,2-ETHANEDIOL, GLYCEROL, PHOSPHATE ION, ... 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: 2011-11-29 Release date: 2012-03-14 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.), 149, 2012
6FR1	Crystal structure of ERK2 in complex with an adenosine derivative Descriptor: DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, SULFATE ION, ... Authors: Gelin, M, Labesse, G. Deposit date: 2018-02-15 Release date: 2019-03-13 Method: X-RAY DIFFRACTION (1.561 Å) Cite: None To be published
6FLV	Crystal structure of ERK2 in complex with an adenosine derivative Descriptor: DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, SULFATE ION, ... Authors: Gelin, M, Labesse, G. Deposit date: 2018-01-29 Release date: 2019-02-06 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.91 Å) Cite: None To be published
6GDQ	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... Authors: O'Reilly, M. Deposit date: 2018-04-24 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
5UMO	STRUCTURE OF EXTRACELLULAR SIGNAL-REGULATED KINASE Descriptor: Mitogen-activated protein kinase 1, SULFATE ION Authors: CHLEBOWICZ, J, ZHANG, F, GOLDSMITH, E.J. Deposit date: 2017-01-27 Release date: 2017-03-01 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.26 Å) Cite: Atomic structure of the MAP kinase ERK2 at 2.3 A resolution. Nature, 367, 1994
6G9D	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide Authors: O'Reilly, M. Deposit date: 2018-04-10 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9M	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION Authors: O'Reilly, M. Deposit date: 2018-04-11 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
2BZE	NMR Structure of human RTF1 PLUS3 domain. Descriptor: KIAA0252 PROTEIN Authors: Truffault, V, Diercks, T, Ab, E, De Jong, R.N, Daniels, M.A, Kaptein, R, Folkers, G.E, Structural Proteomics in Europe (SPINE) Deposit date: 2005-08-16 Release date: 2007-01-03 Last modified: 2024-06-19 Method: SOLUTION NMR Cite: Structure and DNA Binding of the Human Rtf1 Plus3 Domain. Structure, 16, 2008
3GCB	GAL6 (YEAST BLEOMYCIN HYDROLASE) MUTANT C73A/DELTAK454 Descriptor: GAL6, GLYCEROL, SULFATE ION Authors: Joshua-Tor, L, Zheng, W, Johnston, S.A. Deposit date: 1998-02-27 Release date: 1998-10-21 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.87 Å) Cite: The unusual active site of Gal6/bleomycin hydrolase can act as a carboxypeptidase, aminopeptidase, and peptide ligase. Cell(Cambridge,Mass.), 93, 1998
2H68	Histone H3 recognition and presentation by the WDR5 module of the MLL1 complex Descriptor: WD-repeat protein 5 Authors: Ruthenburg, A.J, Wang, W.-K, Graybosch, D.M, Li, H, Allis, C.D, Patel, D.J, Verdine, G.L. Deposit date: 2006-05-30 Release date: 2006-07-04 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Histone H3 recognition and presentation by the WDR5 module of the MLL1 complex. Nat.Struct.Mol.Biol., 13, 2006
2H9L	WDR5delta23 Descriptor: SULFATE ION, WD-repeat protein 5 Authors: Min, J.R, Schuetz, A, Allali-Hassani, A, Martin, F, Loppnau, P, Vedadi, M, Weigelt, J, Sundstrom, M, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) Deposit date: 2006-06-10 Release date: 2006-08-01 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Structural basis for molecular recognition and presentation of histone H3 By WDR5. Embo J., 25, 2006
4POL	Crystal structures of thioredoxin with mesna at 2.8A resolution Descriptor: 1-THIOETHANESULFONIC ACID, Thioredoxin Authors: Sridhar, V, Chie-Leon, B, Badger, J, Nienaber, V.L, Hausheer, F.H. Deposit date: 2014-02-26 Release date: 2014-10-29 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.8 Å) Cite: BNP7787 Forms Novel Covalent Adducts on Human Thioredoxin and Modulates Thioredoxin Activity J Pharmacol Clin Toxicol, 2, 2014
6GDM	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 Descriptor: (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... Authors: O'Reilly, M. Deposit date: 2018-04-24 Release date: 2018-05-30 Last modified: 2018-06-27 Method: X-RAY DIFFRACTION (1.91 Å) Cite: Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
2H14	Crystal of WDR5 (apo-form) Descriptor: WD-repeat protein 5 Authors: Couture, J.F, Collazo, E, Trievel, R.C. Deposit date: 2006-05-15 Release date: 2006-07-11 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.48 Å) Cite: Molecular recognition of histone H3 by the WD40 protein WDR5. Nat.Struct.Mol.Biol., 13, 2006
6CBY	Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975 Descriptor: N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone Authors: ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) Deposit date: 2018-02-05 Release date: 2018-03-14 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2.55 Å) Cite: Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase. J.Med.Chem., 62, 2019
5V62	Phospho-ERK2 bound to bivalent inhibitor SBP3 Descriptor: 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, Mitogen-activated protein kinase 1, ... Authors: Lechtenberg, B.C, Riedl, S.J. Deposit date: 2017-03-15 Release date: 2017-07-26 Last modified: 2024-07-10 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors. ACS Med Chem Lett, 8, 2017
4EWR	X-ray structure of WDR5-SETd1a Win motif peptide binary complex Descriptor: Histone-lysine N-methyltransferase SETD1A, WD repeat-containing protein 5 Authors: Dharmarajan, V, Lee, J.-H, Patel, A, Skalnik, D.G, Cosgrove, M.S. Deposit date: 2012-04-27 Release date: 2012-05-30 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.503 Å) Cite: Structural basis for WDR5 interaction (Win) motif recognition in human SET1 family histone methyltransferases. J.Biol.Chem., 287, 2012

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