Author results

4X0M
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SELECTION OF FRAGMENTS FOR KINASE INHIBITOR DESIGN: DECORATION IS KEY
Descriptor:TGF-beta receptor type-1, 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION
Authors:Czodrowski, P., Hoelzemann, G., Barnickel, G., Greiner, H., Musil, D.
Deposit date:2014-11-21
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2F
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SELECTION OF FRAGMENTS FOR KINASE INHIBITOR DESIGN: DECORATION IS KEY
Descriptor:TGF-beta receptor type-1, 4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION
Authors:Czodrowski, P., Hoelzemann, G., Barnickel, G., Greiner, H., Musil, D.
Deposit date:2014-11-26
Release date:2015-10-28
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2G
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SELECTION OF FRAGMENTS FOR KINASE INHIBITOR DESIGN: DECORATION IS KEY
Descriptor:TGF-beta receptor type-1, 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, ...
Authors:Czodrowski, P., Hoelzemann, G., Barnickel, G., Greiner, H., Musil, D.
Deposit date:2014-11-26
Release date:2015-08-12
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2J
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SELECTION OF FRAGMENTS FOR KINASE INHIBITOR DESIGN: DECORATION IS KEY
Descriptor:TGF-beta receptor type-1, 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION
Authors:Czodrowski, P., Hoelzemann, G., Barnickel, G., Greiner, H., Musil, D.
Deposit date:2014-11-26
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2K
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SELECTION OF FRAGMENTS FOR KINASE INHIBITOR DESIGN: DECORATION IS KEY
Descriptor:TGF-beta receptor type-1, 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION
Authors:Czodrowski, P., Hoelzemann, G., Barnickel, G., Greiner, H., Musil, D.
Deposit date:2014-11-26
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X2N
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SELECTION OF FRAGMENTS FOR KINASE INHIBITOR DESIGN: DECORATION IS KEY
Descriptor:TGF-beta receptor type-1, SULFATE ION
Authors:Czodrowski, P., Hoelzemann, G., Barnickel, G., Greiner, H., Musil, D.
Deposit date:2014-11-26
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
4X3J
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SELECTION OF FRAGMENTS FOR KINASE INHIBITOR DESIGN: DECORATION IS KEY
Descriptor:Angiopoietin-1 receptor, 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Authors:Czodrowski, P., Hoelzemann, G., Barnickel, G., Greiner, H., Musil, D.
Deposit date:2014-11-30
Release date:2014-12-24
Last modified:2015-01-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
5ICP
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CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-CHLORO-PHENYL)-PYRROLIDIN-1-YL]-(5-METHYL-IMIDAZO[5,1-B][1,3,4]THIADIAZOL-2-YL)-METHANONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone, ...
Authors:Musil, D., Blagg, J., Mallinger, A., Czodrowski, P., Schiemann, K.
Deposit date:2016-02-23
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
5IDN
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CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-CHLORO-PHENYL)-PYRROLIDIN-1-YL]-(3-METHYL-1H-PYRAZOLO[3,4-B]PYRIDIN-5-YL)-METHANONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone, ...
Authors:Musil, D., Blagg, J., Mallinger, A., Czodrowski, P., Schiemann, K.
Deposit date:2016-02-24
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
5IDP
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CDK8-CYCC IN COMPLEX WITH (3-AMINO-1H-INDAZOL-5-YL)-[(S)-2-(4-FLUORO-PHENYL)-PIPERIDIN-1-YL]-METHANONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, (3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone, ...
Authors:Musil, D., Blagg, J., Mallinger, A., Czodrowski, P., Schiemann, K.
Deposit date:2016-02-24
Release date:2016-12-21
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening.
J. Med. Chem., 59, 2016
4OBZ
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STRUCTURE OF CATHEPSIN D WITH INHIBITOR 2-(3,4-DIMETHOXYPHENYL)-N-[N-(4-METHYLBENZYL)CARBAMIMIDOYL]ACETAMIDE
Descriptor:Cathepsin D light chain, Cathepsin D heavy chain, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Graedler, U., Czodrowski, P., Tsaklakidis, C., Klein, M., Maskos, K., Leuthner, B.
Deposit date:2014-01-08
Release date:2014-08-13
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4OC6
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STRUCTURE OF CATHEPSIN D WITH INHIBITOR 2-BROMO-N-[(2S,3S)-4-{[2-(2,4-DICHLOROPHENYL)ETHYL][3-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)PROPANOYL]AMINO}-3-HYDROXY-1-(3-PHENOXYPHENYL)BUTAN-2-YL]-4,5-DIMETHOXYBENZAMIDE
Descriptor:Cathepsin D light chain, Cathepsin D heavy chain, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Graedler, U., Czodrowski, P., Tsaklakidis, C., Klein, M., Maskos, K., Leuthner, B.
Deposit date:2014-01-08
Release date:2014-08-13
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4OD9
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STRUCTURE OF CATHEPSIN D WITH INHIBITOR N-(3,4-DIMETHOXYBENZYL)-NALPHA-{N-[(3,4-DIMETHOXYPHENYL)ACETYL]CARBAMIMIDOYL}-D-PHENYLALANINAMIDE
Descriptor:Cathepsin D light chain, Cathepsin D heavy chain, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Graedler, U., Czodrowski, P., Tsaklakidis, C., Klein, M., Maskos, K., Leuthner, B.
Deposit date:2014-01-10
Release date:2014-08-13
Last modified:2014-09-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
1YPK
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THROMBIN INHIBITOR COMPLEX
Descriptor:Prothrombin light chain, Prothrombin heavy chain, 10-mer peptide from Acety-Hirudin(54-65) sulfated, ...
Authors:Czodrowski, P., Sotriffer, C., Fokkens, J., Heine, A., Klebe, G.
Deposit date:2005-01-31
Release date:2006-01-17
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:A Simple Protocol To Estimate Differences in Protein Binding Affinity for Enantiomers without Prior Resolution of Racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
5BNJ
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CDK8/CYCC IN COMPLEX WITH 8-{3-CHLORO-5-[4-(1-METHYL-1H-PYRAZOL-4-YL)-PHENYL]-PYRIDIN- 4-YL}-2,8-DIAZA-SPIRO[4.5]DECAN-1-ONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one, ...
Authors:Musil, D., Blagg, J., Wienke, D.
Deposit date:2015-05-26
Release date:2015-10-14
Last modified:2015-11-25
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease.
Nat.Chem.Biol., 11, 2015
5FGK
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CDK8-CYCC IN COMPLEX WITH 8-[3-(3-AMINO-1H-INDAZOL-6-YL)-5-CHLORO- PYRIDINE-4-YL]-2,8-DIAZA-SPIRO[4.5]DECAN-1-ONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, ...
Authors:Musil, D., Blagg, J., Mallinger, A.
Deposit date:2015-12-20
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
5HBE
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CDK8-CYCC IN COMPLEX WITH 8-[3-CHLORO-5-(1-METHYL-2,2-DIOXO-2, 3-DIHYDRO-1H-2L6-BENZO[C]ISOTHIAZOL-5-YL)-PYRIDIN- 4-YL]-1-OXA-3,8-DIAZA-SPIRO[4.5]DECAN-2-ONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, ...
Authors:Musil, D., Blagg, J., Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
5HBH
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CDK8-CYCC IN COMPLEX WITH 5-{5-CHLORO-4-[1-(2-METHOXY-ETHYL)-1,8-DIAZA-SPIRO[4.5]DEC-8-YL]-PYRIDIN-3-YL}-1-METHYL-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE 2,2-DIOXIDE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide, ...
Authors:Musil, D., Blagg, J., Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
5HBJ
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CDK8-CYCC IN COMPLEX WITH 8-[2-AMINO-3-CHLORO-5-(1-METHYL-1H-INDAZOL-5-YL)-PYRIDIN-4-YL]-2,8-DIAZA-SPIRO[4.5]DECAN-1-ONE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, ...
Authors:Musil, D., Blagg, J., Mallinger, A.
Deposit date:2015-12-31
Release date:2016-02-03
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
5I5Z
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CDK8-CYCC IN COMPLEX WITH 8-(1-METHYL-2,2-DIOXO-2,3-DIHYDRO-1H-2L6-BENZO[C]ISOTHIAZOL-5-YL)-[1,6]NAPHTHYRIDINE-2-CARBOXYLIC ACID METHYLAMIDE
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide, ...
Authors:Musil, D., Blagg, J., Mallinger, A.
Deposit date:2016-02-15
Release date:2016-04-13
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.
Acs Med.Chem.Lett., 7, 2016
6HHG
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CRYSTAL STRUCTURE OF AKT1 IN COMPLEX WITH COVALENT-ALLOSTERIC AKT INHIBITOR 27
Descriptor:RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
Authors:Landel, I., Weisner, J., Mueller, M.P., Scheinpflug, R., Rauh, D.
Deposit date:2018-08-28
Release date:2019-02-20
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
6HHH
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CRYSTAL STRUCTURE OF AKT1 IN COMPLEX WITH COVALENT-ALLOSTERIC AKT INHIBITOR 31
Descriptor:RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide
Authors:Landel, I., Weisner, J., Mueller, M.P., Scheinpflug, R., Rauh, D.
Deposit date:2018-08-28
Release date:2019-02-20
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
6HHI
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CRYSTAL STRUCTURE OF AKT1 IN COMPLEX WITH COVALENT-ALLOSTERIC AKT INHIBITOR 30B
Descriptor:RAC-alpha serine/threonine-protein kinase, ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
Authors:Landel, I., Weisner, J., Mueller, M.P., Scheinpflug, R., Rauh, D.
Deposit date:2018-08-28
Release date:2019-02-20
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
6HHJ
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CRYSTAL STRUCTURE OF AKT1 IN COMPLEX WITH COVALENT-ALLOSTERIC AKT INHIBITOR 24B
Descriptor:RAC-alpha serine/threonine-protein kinase, ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
Authors:Landel, I., Weisner, J., Mueller, M.P., Scheinpflug, R., Rauh, D.
Deposit date:2018-08-28
Release date:2019-02-20
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
2XHG
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CRYSTAL STRUCTURE OF THE EPIMERIZATION DOMAIN FROM THE INITIATION MODULE OF TYROCIDINE BIOSYNTHESIS
Descriptor:TYROCIDINE SYNTHETASE A, GLYCEROL, SODIUM ION
Authors:Samel, S.-A., Heine, A., Marahiel, M.A., Essen, L.-O.
Deposit date:2010-06-15
Release date:2011-07-06
Last modified:2014-10-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the Epimerization Domain of Tyrocidine Synthetase A
Acta Crystallogr.,Sect.D, 70, 2014
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