Author results

2XC6
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CRYSTAL STRUCTURE OF THE GNA 3'-CTC(BR)UAGAG-2'
Descriptor:GNA, SODIUM ION
Authors:Schlegel, M.K., Essen, L.-O., Meggers, E.
Deposit date:2010-04-16
Release date:2011-05-04
Last modified:2011-10-12
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:On the Structure and Dynamics of Duplex Gna.
J.Org.Chem., 76, 2011
2YAK
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STRUCTURE OF DEATH-ASSOCIATED PROTEIN KINASE 1 (DAPK1) IN COMPLEX WITH A RUTHENIUM OCTASPORINE LIGAND (OSV)
Descriptor:DEATH-ASSOCIATED PROTEIN KINASE 1, RUTHENIUM OCTASPORINE 4
Authors:Feng, L., Geisselbrecht, Y., Blanck, S., Wilbuer, A., Atilla-Gokcumen, G.E., Filippakopoulos, P., Kraeling, K., Celik, M.A., Harms, K., Maksimoska, J., Marmorstein, R., Frenking, G., Knapp, S., Essen, L.-O., Meggers, E.
Deposit date:2011-02-23
Release date:2011-04-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structurally Sophisticated Octahedral Metal Complexes as Highly Selective Protein Kinase Inhibitors.
J.Am.Chem.Soc., 133, 2011
3PUP
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STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA (GSK3B) IN COMPLEX WITH A RUTHENIUM OCTASPORINE LIGAND (OS1)
Descriptor:Glycogen synthase kinase-3 beta, Ruthenium octasporine
Authors:Filippakopoulos, P., Kraling, K., Essen, L.O., Meggers, E., Knapp, S.
Deposit date:2010-12-06
Release date:2010-12-22
Last modified:2012-02-29
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Structurally sophisticated octahedral metal complexes as highly selective protein kinase inhibitors.
J.Am.Chem.Soc., 133, 2011
1JES
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CRYSTAL STRUCTURE OF A COPPER-MEDIATED BASE PAIR IN DNA
Descriptor:5'-D(*CP*GP*CP*GP*(DPY)P*AP*TP*(DRP)P*CP*GP*CP*G)-3', COPPER (II) ION
Authors:Atwell, S., Meggers, E., Spraggon, G., Schultz, P.G.
Deposit date:2001-06-18
Release date:2001-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of a Copper-Mediated Base Pair in DNA
J.Am.Chem.Soc., 123, 2001
2WNA
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CRYSTAL STRUCTURE OF THE GNA 3'-G(BR)CGCGC-2'
Descriptor:GNA, COBALT HEXAMMINE(III), MAGNESIUM ION
Authors:Schlegel, M.K., Essen, L.-O., Meggers, E.
Deposit date:2009-07-07
Release date:2010-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Atomic Resolution Duplex Structure of the Simplified Nucleic Acid Gna.
Chem.Commun.(Camb.), 46, 2010
2JJA
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CRYSTAL STRUCTURE OF GNA WITH SYNTHETIC COPPER BASE PAIR
Descriptor:GNA, COPPER (II) ION, MAGNESIUM ION, ...
Authors:Schlegel, M.K., Essen, L.-O., Meggers, E.
Deposit date:2008-03-28
Release date:2008-07-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Duplex Structure of a Minimal Nucleic Acid.
J.Am.Chem.Soc., 130, 2008
2JLD
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EXTREMELY TIGHT BINDING OF RUTHENIUM COMPLEX TO GLYCOGEN SYNTHASE KINASE 3
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, PEPTIDE (ALA-GLY-GLY-ALA-ALA-ALA-ALA-ALA), RUTHENIUM PYRIDOCARBAZOLE
Authors:Atilla-Gokcumen, G.E., Pagano, N., Streu, C., Maksimoska, J., Filippakopoulos, P., Knapp, S., Meggers, E.
Deposit date:2008-09-08
Release date:2008-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Extremely Tight Binding of a Ruthenium Complex to Glycogen Synthase Kinase 3.
Chembiochem, 9, 2008
2OI4
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CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH FLUORINATED RUTHENIUM PYRIDOCARBAZOLE
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1, CHLORIDE ION, FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX, ...
Authors:Maksimoska, J., Meggers, E.
Deposit date:2007-01-10
Release date:2007-04-10
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Ruthenium half-sandwich complexes as protein kinase inhibitors: derivatization of the pyridocarbazole pharmacophore ligand.
Org.Biomol.Chem., 5, 2007
3BWF
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CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH AN OSMIUM COMPOUND
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1, SULFATE ION, PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX
Authors:Maksimoska, J., Filippakopoulos, P., Knapp, S., Meggers, E.
Deposit date:2008-01-09
Release date:2008-06-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Similar biological activities of two isostructural ruthenium and osmium complexes.
Chemistry, 14, 2008
3FXZ
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CRYSTAL STRUCTURE OF PAK1 KINASE DOMAIN WITH RUTHENIUM COMPLEX LAMBDA-FL172
Descriptor:Serine/threonine-protein kinase PAK 1, OCTAHEDRAL RU-PYRIDOCARBAZOLE
Authors:Maksimoska, J., Marmorstein, R., Meggers, E.
Deposit date:2009-01-21
Release date:2009-02-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Targeting Large Kinase Active Site with Rigid, Bulky Octahedral Ruthenium Complexes
J.Am.Chem.Soc., 130, 2008
3FY0
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CRYSTAL STRUCTURE OF PAK1 KINASE DOMAIN WITH RUTHENIUM COMPLEX DW1
Descriptor:Serine/threonine-protein kinase PAK 1, Ruthenium pyridocarbazole
Authors:Maksimoska, J., Marmorstein, R., Meggers, E.
Deposit date:2009-01-21
Release date:2009-03-03
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Targeting Large Kinase Active Site with Rigid, Bulky Octahedral Ruthenium Complexes
J.Am.Chem.Soc., 130, 2008
3M1S
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STRUCTURE OF RUTHENIUM HALF-SANDWICH COMPLEX BOUND TO GLYCOGEN SYNTHASE KINASE 3
Descriptor:Glycogen synthase kinase-3 beta, Ruthenium pyridocarbazole
Authors:Atilla-Gokcumen, G.E., Di Costanzo, L., Zimmermann, G., Meggers, E.
Deposit date:2010-03-05
Release date:2010-12-22
Last modified:2013-06-26
Method:X-RAY DIFFRACTION (3.134 Å)
Cite:Structure of anticancer ruthenium half-sandwich complex bound to glycogen synthase kinase 3beta
J.Biol.Inorg.Chem., 16, 2011
3Q4C
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CRYSTAL STRUCTURE OF WILD TYPE BRAF KINASE DOMAIN IN COMPLEX WITH ORGANOMETALLIC INHIBITOR CNS292
Descriptor:Serine/threonine-protein kinase B-raf, [(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohexane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~N~1~,N~12~)ruthenium(1+)
Authors:Xie, P., Streu, C., Qin, J., Pregman, H., Pagano, N., Meggers, E., Marmorstein, R.
Deposit date:2010-12-23
Release date:2011-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:The crystal structure of BRAF in complex with an organoruthenium inhibitor reveals a mechanism for inhibition of an active form of BRAF kinase.
Biochemistry, 48, 2009
3WE8
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PIM-1 KINASE IN COMPLEX WITH RUTHENIUM-BASED INHIBITOR
Descriptor:Serine/threonine-protein kinase pim-1, Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium, SULFATE ION
Authors:Waehler, K., Kraeling, K., Steuber, H., Meggers, E.
Deposit date:2013-07-02
Release date:2014-05-21
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Non-ATP-Mimetic Organometallic Protein Kinase Inhibitor
ChemistryOpen, 2, 2013
3WHW
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MTH1 IN COMPLEX WITH RUTHENIUM-BASED INHIBITOR
Descriptor:7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium
Authors:Streib, M., Kraeling, K., Richter, K., Steuber, H., Meggers, E.
Deposit date:2013-09-03
Release date:2014-02-12
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:An Organometallic Inhibitor for the Human Repair Enzyme 7,8-Dihydro-8-oxoguanosine Triphosphatase.
Angew.Chem.Int.Ed.Engl., 53, 2014
4AS0
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CYCLOMETALATED PHTHALIMIDES AS PROTEIN KINASE INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE PIM-1, PHTALIMIDE-RUTHENIUM COMPLEX
Authors:Blanck, S., Geisselbrecht, Y., Middel, S., Mietke, T., Harms, K., Essen, L.-O., Meggers, E.
Deposit date:2012-04-27
Release date:2012-10-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Bioactive Cyclometalated Phthalimides: Design, Synthesis and Kinase Inhibition.
Dalton Trans, 41, 2012
2IWI
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CRYSTAL STRUCTURE OF THE HUMAN PIM2 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1
Descriptor:SERINE/THREONINE-PROTEIN KINASE PIM-2, RUTHENIUM-PYRIDOCARBAZOLE-1
Authors:Russo, S., Debreczeni, J.E., Amos, A., Bullock, A.N., Fedorov, O., Niesen, F., Sobott, F., Turnbull, A., Pike, A.C.W., Ugochukwu, E., Papagrigoriou, E., Bunkoczi, G., Gorrec, F., Edwards, A., Arrowsmith, C., Weigelt, J., Sundstrom, M., von Delft, F., Knapp, S.
Deposit date:2006-06-30
Release date:2006-08-02
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the PIM2 kinase in complex with an organoruthenium inhibitor.
PLoS ONE, 4, 2009
3CSF
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CRYSTAL STRUCTURE OF PI3K P110GAMMA CATALYTICAL DOMAIN IN COMPLEX WITH ORGANORUTHENIUM INHIBITOR DW2
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, RU-PYRIDOCARBAZOLE-2
Authors:Xie, P., Marmorstein, R.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of an organoruthenium phosphatidyl-inositol-3-kinase inhibitor reveals a switch governing lipid kinase potency and selectivity.
Acs Chem.Biol., 3, 2008
3CST
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CRYSTAL STRUCTURE OF PI3K P110GAMMA CATALYTICAL DOMAIN IN COMPLEX WITH ORGANORUTHENIUM INHIBITOR E5E2
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, Methylated Ruthenium Pyridocarbazole
Authors:Xie, P., Marmorstein, R.
Deposit date:2008-04-10
Release date:2008-05-20
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure-based design of an organoruthenium phosphatidyl-inositol-3-kinase inhibitor reveals a switch governing lipid kinase potency and selectivity.
Acs Chem.Biol., 3, 2008
4DAW
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CRYSTAL STRUCTURE OF PAK1 KINASE DOMAIN WITH THE RUTHENIUM PHTHALIMIDE COMPLEX
Descriptor:Serine/threonine-protein kinase PAK 1, [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
Authors:Maksimoska, J., Marmorstein, R.
Deposit date:2012-01-13
Release date:2012-03-14
Last modified:2012-05-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:The art of filling protein pockets efficiently with octahedral metal complexes.
Angew.Chem.Int.Ed.Engl., 51, 2012
4RLO
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HUMAN P70S6K1 WITH RUTHENIUM-BASED INHIBITOR EM5
Descriptor:Ribosomal protein S6 kinase beta-1, [(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium, GLYCEROL, ...
Authors:Domsic, J.F., Barber-Rotenberg, J., Salami, J., Qin, J., Marmorstein, R.
Deposit date:2014-10-17
Release date:2015-01-21
Method:X-RAY DIFFRACTION (2.527 Å)
Cite:Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
4RLP
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HUMAN P70S6K1 WITH RUTHENIUM-BASED INHIBITOR FL772
Descriptor:p70S6K1, [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium, CHLORIDE ION
Authors:Domsic, J.F., Barber-Rotenberg, J., Salami, J., Qin, J., Marmorstein, R.
Deposit date:2014-10-17
Release date:2015-01-21
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015