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1JES
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BU of 1jes by Molmil
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:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of a Copper-Mediated Base Pair in DNA
J.Am.Chem.Soc., 123, 2001
3PUP
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BU of 3pup by Molmil
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:2023-09-06
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
2XC6
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BU of 2xc6 by Molmil
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:2022-06-22
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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BU of 2yak by Molmil
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
2OI4
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BU of 2oi4 by Molmil
Crystal structure of human PIM1 in complex with fluorinated ruthenium pyridocarbazole
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ...
Authors:Maksimoska, J, Meggers, E.
Deposit date:2007-01-10
Release date:2007-04-10
Last modified:2023-12-27
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
2WNA
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BU of 2wna by Molmil
Crystal structure of the GNA 3'-G(Br)CGCGC-2'
Descriptor: COBALT HEXAMMINE(III), GNA, 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
3FY0
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BU of 3fy0 by Molmil
Crystal structure of PAK1 kinase domain with ruthenium complex DW1
Descriptor: Ruthenium pyridocarbazole, Serine/threonine-protein kinase PAK 1
Authors:Maksimoska, J, Marmorstein, R, Meggers, E.
Deposit date:2009-01-21
Release date:2009-03-03
Last modified:2021-10-20
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
3FXZ
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BU of 3fxz by Molmil
Crystal structure of PAK1 kinase domain with ruthenium complex lambda-FL172
Descriptor: OCTAHEDRAL RU-PYRIDOCARBAZOLE, Serine/threonine-protein kinase PAK 1
Authors:Maksimoska, J, Marmorstein, R, Meggers, E.
Deposit date:2009-01-21
Release date:2009-02-17
Last modified:2021-10-20
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
3WE8
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BU of 3we8 by Molmil
Pim-1 kinase in complex with Ruthenium-based inhibitor
Descriptor: Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium, SULFATE ION, Serine/threonine-protein kinase pim-1
Authors:Waehler, K, Kraeling, K, Steuber, H, Meggers, E.
Deposit date:2013-07-02
Release date:2014-05-21
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Non-ATP-Mimetic Organometallic Protein Kinase Inhibitor
ChemistryOpen, 2, 2013
3WHW
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BU of 3whw by Molmil
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:2023-11-08
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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BU of 4as0 by Molmil
Cyclometalated Phthalimides as Protein Kinase Inhibitors
Descriptor: PHTALIMIDE-RUTHENIUM COMPLEX, SERINE/THREONINE-PROTEIN KINASE PIM-1
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
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Bioactive Cyclometalated Phthalimides: Design, Synthesis and Kinase Inhibition.
Dalton Trans, 41, 2012
3BWF
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BU of 3bwf by Molmil
Crystal structure of the human Pim1 in complex with an osmium compound
Descriptor: PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX, Proto-oncogene serine/threonine-protein kinase Pim-1, SULFATE ION
Authors:Maksimoska, J, Filippakopoulos, P, Knapp, S, Meggers, E.
Deposit date:2008-01-09
Release date:2008-06-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Similar biological activities of two isostructural ruthenium and osmium complexes.
Chemistry, 14, 2008
3M1S
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BU of 3m1s by Molmil
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:2023-09-06
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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BU of 3q4c by Molmil
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:2024-02-21
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
2JLD
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BU of 2jld by Molmil
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:2023-12-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Extremely Tight Binding of a Ruthenium Complex to Glycogen Synthase Kinase 3.
Chembiochem, 9, 2008
2JJA
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BU of 2jja by Molmil
Crystal structure of GNA with synthetic copper base pair
Descriptor: COBALT HEXAMMINE(III), COPPER (II) ION, GNA, ...
Authors:Schlegel, M.K, Essen, L.-O, Meggers, E.
Deposit date:2008-03-28
Release date:2008-07-22
Last modified:2022-06-22
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Duplex Structure of a Minimal Nucleic Acid.
J.Am.Chem.Soc., 130, 2008
6GEM
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BU of 6gem by Molmil
FeII-Dependent Halogenase Wi-WelO15
Descriptor: 2-OXOGLUTARIC ACID, FE (III) ION, Oxidoreductase
Authors:Srinivasan, V.
Deposit date:2018-04-26
Release date:2019-05-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.462 Å)
Cite:Directed Evolution of an FeII-Dependent Halogenase for Asymmetric C(sp3)-H Chlorination
ChemRxiv, 2019
4RLP
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BU of 4rlp by Molmil
Human p70s6k1 with ruthenium-based inhibitor FL772
Descriptor: CHLORIDE ION, [(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, p70S6K1
Authors:Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R.
Deposit date:2014-10-17
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
4RLO
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BU of 4rlo by Molmil
Human p70s6k1 with ruthenium-based inhibitor EM5
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Domsic, J.F, Barber-Rotenberg, J, Salami, J, Qin, J, Marmorstein, R.
Deposit date:2014-10-17
Release date:2015-01-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.527 Å)
Cite:Development of Organometallic S6K1 Inhibitors.
J.Med.Chem., 58, 2015
2IWI
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BU of 2iwi by Molmil
CRYSTAL STRUCTURE OF THE HUMAN PIM2 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1
Descriptor: RUTHENIUM-PYRIDOCARBAZOLE-1, SERINE/THREONINE-PROTEIN KINASE PIM-2
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:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the PIM2 kinase in complex with an organoruthenium inhibitor.
PLoS ONE, 4, 2009
4DAW
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BU of 4daw by Molmil
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:2023-09-13
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
3CST
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BU of 3cst by Molmil
Crystal structure of PI3K p110gamma catalytical domain in complex with organoruthenium inhibitor E5E2
Descriptor: Methylated Ruthenium Pyridocarbazole, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Xie, P, Marmorstein, R.
Deposit date:2008-04-10
Release date:2008-05-20
Last modified:2023-08-30
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
3CSF
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BU of 3csf by Molmil
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:2023-08-30
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

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