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7NXT	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-183 Descriptor: 14-3-3 protein sigma, 4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde, CHLORIDE ION, ... Authors: Wolter, M, Ottmann, C. Deposit date: 2021-03-19 Release date: 2021-06-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.2 Å) Cite: An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7NQP	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound LvD1009 Descriptor: 14-3-3 protein sigma, 2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde, MAGNESIUM ION, ... Authors: Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. Deposit date: 2021-03-02 Release date: 2021-06-16 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.24 Å) Cite: Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc., 143, 2021
7NZK	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-121 Descriptor: 14-3-3 protein sigma, 4-[(3~{R})-3-methoxypiperidin-1-yl]sulfonylbenzaldehyde, Transcription factor p65 Authors: Wolter, M, Ottmann, C. Deposit date: 2021-03-24 Release date: 2021-06-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.4 Å) Cite: An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7O3Q	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-041 Descriptor: 14-3-3 protein sigma, 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide, CHLORIDE ION, ... Authors: Wolter, M, Ottmann, C. Deposit date: 2021-04-02 Release date: 2021-06-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.8 Å) Cite: An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7O5A	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-158 Descriptor: 14-3-3 protein sigma, 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde, CHLORIDE ION, ... Authors: Wolter, M, Ottmann, C. Deposit date: 2021-04-08 Release date: 2021-06-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.8 Å) Cite: An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
7O6G	14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-176 Descriptor: 14-3-3 protein sigma, 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde, CALCIUM ION, ... Authors: Wolter, M, Ottmann, C. Deposit date: 2021-04-11 Release date: 2021-06-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.8 Å) Cite: An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach. J.Med.Chem., 64, 2021
4IB0	X-ray Structure of cAMP dependent protein kinase A in complex with high Na+ concentration, ADP and phosphorylated peptide pSP20 Descriptor: ADENOSINE-5'-DIPHOSPHATE, SODIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... Authors: Gerlits, O, Kovalevsky, A. Deposit date: 2012-12-07 Release date: 2013-12-11 Last modified: 2014-05-28 Method: X-RAY DIFFRACTION (1.87 Å) Cite: Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
4IAD	Low temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20 Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Phosphorylated peptide pSP20, ... Authors: Gerlits, O, Kovalevsky, A. Deposit date: 2012-12-06 Release date: 2013-06-12 Last modified: 2016-09-21 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013
4O1D	Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors Descriptor: (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... Authors: Oh, A, Coons, M, Brillantes, B, Wang, W. Deposit date: 2013-12-15 Release date: 2014-10-22 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.705 Å) Cite: Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors. Plos One, 9, 2014
4IAZ	Structure of cAMP dependent protein kinase A in complex with high Ba2+ concentration, ADP and phosphorylated peptide pSP20 Descriptor: ADENOSINE-5'-DIPHOSPHATE, BARIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... Authors: Gerlits, O, Kovalevsky, A. Deposit date: 2012-12-07 Release date: 2013-06-12 Last modified: 2013-12-18 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013
8P0D	Human 14-3-3 sigma in complex with human MDM2 peptide Descriptor: 14-3-3 protein sigma, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Roversi, P, Ward, J, Doveston, R, Kwon, H, Romartinez Alonso, B. Deposit date: 2023-05-10 Release date: 2024-02-21 Method: X-RAY DIFFRACTION (1.31 Å) Cite: Characterizing the protein-protein interaction between MDM2 and 14-3-3 sigma ; proof of concept for small molecule stabilization. J.Biol.Chem., 300, 2024
2R6M	Crystal structure of rat CK2-beta subunit Descriptor: Casein kinase II subunit beta, ZINC ION Authors: Shen, Y. Deposit date: 2007-09-06 Release date: 2008-09-23 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Crystal structures of catalytic and regulatory subunits of rat protein kinase CK2 CHIN.SCI.BULL., 54, 2009
1AWI	HUMAN PLATELET PROFILIN COMPLEXED WITH THE L-PRO10 PEPTIDE Descriptor: L-PRO10, PROFILIN Authors: Mahoney, N.M, Almo, S.C. Deposit date: 1997-10-02 Release date: 1998-10-28 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structure of the profilin-poly-L-proline complex involved in morphogenesis and cytoskeletal regulation. Nat.Struct.Biol., 4, 1997
4O16	Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors Descriptor: 1,2-ETHANEDIOL, 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium, Nicotinamide phosphoribosyltransferase, ... Authors: Oh, A, Coons, M, Brillantes, B, Wang, W. Deposit date: 2013-12-15 Release date: 2014-10-22 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.783 Å) Cite: Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors. Plos One, 9, 2014
4IAC	X-RAY structure of cAMP dependent protein kinase A in complex with HIGH MG2+ concentration, AMP-PCP AND pseudo-substrate peptide SP20 Descriptor: MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Peptide SP20, ... Authors: Gerlits, O, Kovalevsky, A. Deposit date: 2012-12-06 Release date: 2013-06-12 Last modified: 2016-09-21 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013
4IAI	X-ray Structure of cAMP dependent protein kinase A in complex with high Ca2+ concentration, ADP and phosphorylated peptide pSP20 Descriptor: ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, CARBONATE ION, ... Authors: Gerlits, O, Kovalevsky, A. Deposit date: 2012-12-06 Release date: 2013-06-12 Last modified: 2013-12-18 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20. Biochemistry, 52, 2013
4IB3	Structure of cAMP dependent protein kinase A in complex with ADP, phosphorylated peptide pSP20, and no metal Descriptor: ADENOSINE-5'-DIPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, phosphorylated pseudo-substrate peptide pSP20 Authors: Gerlits, O, Kovalevsky, A. Deposit date: 2012-12-07 Release date: 2013-12-11 Last modified: 2014-05-28 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
4IB1	Structure of cAMP dependent protein kinase A in complex with high K+ concentration, ADP and phosphorylated peptide pSP20 Descriptor: ADENOSINE-5'-DIPHOSPHATE, POTASSIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... Authors: Gerlits, O, Kovalevsky, A. Deposit date: 2012-12-07 Release date: 2013-12-11 Last modified: 2014-05-28 Method: X-RAY DIFFRACTION (1.63 Å) Cite: Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
1PFL	REFINED SOLUTION STRUCTURE OF HUMAN PROFILIN I Descriptor: PROFILIN I Authors: Metzler, W.J, Farmer II, B.T, Constantine, K.L, Friedrichs, M.S, Lavoie, T, Mueller, L. Deposit date: 1994-12-12 Release date: 1995-03-31 Last modified: 2024-05-01 Method: SOLUTION NMR Cite: Refined solution structure of human profilin I. Protein Sci., 4, 1995
1JVP	Crystal structure of human CDK2 (unphosphorylated) in complex with PKF049-365 Descriptor: 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole, Cell division protein kinase 2 Authors: Rondeau, J.M. Deposit date: 2001-08-31 Release date: 2001-12-21 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Structure-based design and protein X-ray analysis of a protein kinase inhibitor. Bioorg.Med.Chem.Lett., 12, 2002
2O8M	Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease Descriptor: Protease, SODIUM ION, ZINC ION Authors: Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N. Deposit date: 2006-12-12 Release date: 2007-10-09 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (2 Å) Cite: Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization J.Med.Chem., 50, 2007
8C1Y	Small molecule stabilizer for 14-3-3/ChREBP (Cmd 30) Descriptor: 14-3-3 protein sigma, Carbohydrate-responsive element-binding protein, [2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid Authors: Pennings, M.A.M, Visser, E.J, Ottmann, C. Deposit date: 2022-12-21 Release date: 2024-05-01 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Molecular glues of the regulatory ChREBP/14-3-3 complex protect beta cells from glucolipotoxicity. Biorxiv, 2024
4HKC	14-3-3-zeta in complex with S1011 phosphorylated integrin alpha-4 peptide Descriptor: 14-3-3 protein zeta/delta, GLYCEROL, alpha-4 integrin derived phosphorylated peptide Authors: Bonet, R, Campbell, I.D. Deposit date: 2012-10-15 Release date: 2013-06-26 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Characterization of 14-3-3-zeta Interactions with integrin tails J.Mol.Biol., 425, 2013
1M16	Human Acidic Fibroblast Growth Factor. 141 Amino Acid Form with Amino Terminal His Tag and Leu 44 Replaced with Phe (L44F), Leu 73 Replaced with Val (L73V), Val 109 Replaced with Leu (V109L) and Cys 117 Replaced with Val (C117V). Descriptor: FORMIC ACID, SULFATE ION, acidic fibroblast growth factor Authors: Brych, S.R, Kim, J, Spielmann, G.L, Logan, T.M, Blaber, M. Deposit date: 2002-06-17 Release date: 2003-08-05 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Accommodation of a highly symmetric core within a symmetric protein superfold Protein Sci., 12, 2003
2DY5	Crystal structure of rat heme oxygenase-1 in complex with heme and 2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolane Descriptor: 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE, CHLORIDE ION, Heme oxygenase 1, ... Authors: Sugishima, M, Takahashi, H, Fukuyama, K. Deposit date: 2006-09-06 Release date: 2007-05-22 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.7 Å) Cite: X-ray crystallographic and biochemical characterization of the inhibitory action of an imidazole-dioxolane compound on heme oxygenase Biochemistry, 46, 2007

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