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5N64	Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g Descriptor: 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 Authors: Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. Deposit date: 2017-02-14 Release date: 2017-09-20 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
5N67	Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9l Descriptor: 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone, Mitogen-activated protein kinase 14 Authors: Buehrmann, M, Mueller, M.P, Rauh, D. Deposit date: 2017-02-14 Release date: 2017-09-20 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
8RNH	Crystal structure of HLA B*18:01 in complex with EEIEITTHF, an 9-mer epitope from Influenza A Descriptor: 1,2-ETHANEDIOL, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... Authors: Murdolo, L.D, Maddumaage, J, Gras, S. Deposit date: 2024-01-10 Release date: 2024-05-08 Last modified: 2024-07-24 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Characterisation of novel influenza-derived HLA-B*18:01-restricted epitopes. Clin Transl Immunology, 13, 2024
5G5P	Structure of the Saccharomyces cerevisiae TREX-2 complex Descriptor: 26S PROTEASOME COMPLEX SUBUNIT SEM1, NUCLEAR MRNA EXPORT PROTEIN SAC3, NUCLEAR MRNA EXPORT PROTEIN THP1 Authors: Aibara, S, Bai, X.C, Stewart, M. Deposit date: 2016-05-26 Release date: 2016-11-23 Last modified: 2024-05-08 Method: ELECTRON MICROSCOPY (5.3 Å) Cite: The Sac3 Tpr-Like Region in the Saccharomyces Cerevisiae Trex-2 Complex is More Extensive But Independent of the Cid Region J.Struct.Biol., 195, 2016
5N68	Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m Descriptor: 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 Authors: Buehrmann, M, Mueller, M.P, Rauh, D. Deposit date: 2017-02-14 Release date: 2017-09-20 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
5N63	Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c Descriptor: Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine Authors: Buehrmann, M, Mueller, M.P, Rauh, D. Deposit date: 2017-02-14 Release date: 2017-09-20 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
5N66	Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j Descriptor: 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 14, ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine Authors: Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. Deposit date: 2017-02-14 Release date: 2017-09-20 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
7NV1	Human Pol Kappa holoenzyme with Ub-PCNA Descriptor: DNA Primer, DNA Template, DNA polymerase kappa, ... Authors: Lancey, C, De Biasio, A, Hamdan, S.M. Deposit date: 2021-03-15 Release date: 2021-11-03 Last modified: 2024-07-10 Method: ELECTRON MICROSCOPY (6.4 Å) Cite: Cryo-EM structure of human Pol kappa bound to DNA and mono-ubiquitylated PCNA. Nat Commun, 12, 2021
7NV0	Human Pol Kappa holoenzyme with wt PCNA Descriptor: DNA Primer, DNA Template, DNA polymerase kappa, ... Authors: Lancey, C, De Biasio, A, Hamdan, S.M. Deposit date: 2021-03-15 Release date: 2021-11-10 Last modified: 2024-07-10 Method: ELECTRON MICROSCOPY (3.4 Å) Cite: Cryo-EM structure of human Pol kappa bound to DNA and mono-ubiquitylated PCNA. Nat Commun, 12, 2021
6OAR	Structure of the Kupe virus OTU bound to the C-terminal domain of sheep ISG15 Descriptor: Interferon stimulated gene 17, RNA-dependent RNA polymerase, prop-2-en-1-amine Authors: Dzimianski, J.V, Williams, I.L, Pegan, S.D. Deposit date: 2019-03-18 Release date: 2020-01-08 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.063 Å) Cite: Determining the molecular drivers of species-specific interferon-stimulated gene product 15 interactions with nairovirus ovarian tumor domain proteases. Plos One, 14, 2019
6B41	Menin bound to M-525 Descriptor: Menin, methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate, praseodymium triacetate Authors: Stuckey, J.A. Deposit date: 2017-09-25 Release date: 2018-01-24 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.61 Å) Cite: Design of the First-in-Class, Highly Potent Irreversible Inhibitor Targeting the Menin-MLL Protein-Protein Interaction. Angew. Chem. Int. Ed. Engl., 57, 2018
3JCR	3D structure determination of the human*U4/U6.U5* tri-snRNP complex Descriptor: LSm2, LSm3, LSm4, ... Authors: Agafonov, D.E, Kastner, B, Dybkov, O, Hofele, R.V, Liu, W.T, Urlaub, H, Luhrmann, R, Stark, H. Deposit date: 2016-01-21 Release date: 2016-03-09 Last modified: 2024-02-21 Method: ELECTRON MICROSCOPY (7 Å) Cite: Molecular architecture of the human U4/U6.U5 tri-snRNP. Science, 351, 2016
6CBD	Crystal Structure of Human Argonaute2 Bound to Three Tryptophans Descriptor: Guide RNA, ISOPROPYL ALCOHOL, MAGNESIUM ION, ... Authors: Sheu-Gruttadauria, J, MacRae, I.J. Deposit date: 2018-02-02 Release date: 2018-04-18 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.203 Å) Cite: Phase Transitions in the Assembly and Function of Human miRISC. Cell, 173, 2018
6WHM	The crystal structure of the 2009/H1N1/California PA endonuclease wild type bound to DNA oligomer TAGC (cleaved TTAGCATT, 5mM overnight DNA soak) Descriptor: DNA (5'-D(P*TP*AP*GP*C)-3'), GLYCEROL, MAGNESIUM ION, ... Authors: Cuypers, M.G, Kumar, G, Webb, T, White, S.W. Deposit date: 2020-04-08 Release date: 2021-02-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.92 Å) Cite: Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism. Nucleic Acids Res., 49, 2021
6WS3	The crystal structure of the 2009/H1N1/California PA endonuclease wild type bound to DNA oligomers TG and AGCA (from cleaved GTGAGCAGTG) Descriptor: DNA (5'-D(P*TP*G)-3'), GLYCEROL, MANGANESE (II) ION, ... Authors: Cuypers, M.G, Kumar, G, Webb, T, White, S.W. Deposit date: 2020-04-30 Release date: 2021-02-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structural insights into the substrate specificity of the endonuclease activity of the influenza virus cap-snatching mechanism. Nucleic Acids Res., 49, 2021
5R93	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.489 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9K	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha Descriptor: 2,3-dihydro-1-benzoxepine-5-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.498 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA2	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha Descriptor: 1-(3-methylpyridin-2-yl)-1,4-diazepane, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.57 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8V	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.479 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9A	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha Descriptor: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9Q	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha Descriptor: 1-phenylmethoxyurea, CHLORIDE ION, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.645 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA5	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha Descriptor: (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R91	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha Descriptor: 2-[4-(2-aminophenyl)piperazin-1-yl]ethanol, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.731 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9M	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.809 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA1	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b in complex with MAP kinase p38-alpha Descriptor: 2-phenoxyacetamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.61 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020

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