Author results

1HUC
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THE REFINED 2.15 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF HUMAN LIVER CATHEPSIN B: THE STRUCTURAL BASIS FOR ITS SPECIFICITY
Descriptor:CATHEPSIN B
Authors:Musil, D., Bode, W.
Deposit date:1993-04-21
Release date:1995-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The refined 2.15 A X-ray crystal structure of human liver cathepsin B: the structural basis for its specificity.
EMBO J., 10, 1991
3OVO
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REFINED X-RAY CRYSTAL STRUCTURES OF THE REACTIVE SITE MODIFIED OVOMUCOID INHIBITOR THIRD DOMAINS FROM SILVER PHEASANT (OMSVP3(ASTERISK)) AND FROM JAPANESE QUAIL (OMJPQ3(ASTERISK))
Descriptor:OVOMUCOID THIRD DOMAIN CLEAVED RDI
Authors:Musil, D., Bode, W.
Deposit date:1991-05-13
Release date:1993-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Refined X-ray crystal structures of the reactive site modified ovomucoid inhibitor third domains from silver pheasant (OMSVP3*) and from Japanese quail (OMJPQ3*).
J.Mol.Biol., 220, 1991
4OVO
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REFINED X-RAY CRYSTAL STRUCTURES OF THE REACTIVE SITE MODIFIED OVOMUCOID INHIBITOR THIRD DOMAINS FROM SILVER PHEASANT (OMSVP3(ASTERISK)) AND FROM JAPANESE QUAIL (OMJPQ3(ASTERISK))
Descriptor:OVOMUCOID THIRD DOMAIN CLEAVED RDI
Authors:Musil, D., Bode, W.
Deposit date:1991-05-13
Release date:1993-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Refined X-ray crystal structures of the reactive site modified ovomucoid inhibitor third domains from silver pheasant (OMSVP3*) and from Japanese quail (OMJPQ3*).
J.Mol.Biol., 220, 1991
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
6QXU
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HUMAN TNKS1 IN COMPLEX WITH 6,8-DIFLUORO-2-[4-(1-HYDROXY-1-METHYL-ETHYL)-PHENYL]-3H-QUINAZOLIN-4-ONE
Descriptor:Poly [ADP-ribose] polymerase tankyrase-1, BETA-MERCAPTOETHANOL, 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one, ...
Authors:Musil, D., Lehmann, D., Buchstaller, H.-P.
Deposit date:2019-03-08
Release date:2019-08-14
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
J.Med.Chem., 2019
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
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
4EEH
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HSP90 ALPHA N-TERMINAL DOMAIN IN COMPLEX WITH AN INHIBITOR 3-(4-HYDROXY-PHENYL)-1H-INDAZOL-6-OL
Descriptor:Heat shock protein HSP 90-alpha, 3-(4-hydroxyphenyl)-1H-indazol-6-ol, SULFATE ION
Authors:Musil, D., Lehmann, M., Graedler, U., Buchstaller, H.-P.
Deposit date:2012-03-28
Release date:2012-06-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
4EFT
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HSP90 ALPHA N-TERMINAL DOMAIN IN COMPLEX WITH AN INHIBITOR 3-CYCLOHEXYL-2-(6-HYDROXY-1H-INDAZOL-3-YL)-PROPIONITRILE
Descriptor:Heat shock protein HSP 90-alpha, (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
Authors:Musil, D., Lehmann, M., Graedler, U., Buchstaller, H.-P.
Deposit date:2012-03-30
Release date:2012-06-27
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
4EFU
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HSP90 ALPHA N-TERMINAL DOMAIN IN COMPLEX WITH AN INHIBITOR 6-HYDROXY-3-(3-METHYL-BENZYL)-1H-INDAZOLE-5-CARBOXYLIC ACID BENZYL-METHYL-AMIDE
Descriptor:Heat shock protein HSP 90-alpha, N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide, SULFATE ION
Authors:Musil, D., Lehmann, M., Graedler, U., Buchstaller, H.-P.
Deposit date:2012-03-30
Release date:2012-06-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
4GU6
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-CYANO-2-PHENYL-1H-PYRROLO[2,3-B]PYRIDIN-4-YLAMINO)- METHYL]-PYRIDIN-2-YL}-N-METHYL-METHANESULFONAMIDE
Descriptor:Focal adhesion kinase 1, N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
Authors:Musil, D., Heinrich, T.
Deposit date:2012-08-29
Release date:2013-09-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
J.Med.Chem., 56, 2013
4GU9
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH (2-FLUORO-PHENYL)-(1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL)-AMINE
Descriptor:Focal adhesion kinase 1, N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Musil, D.
Deposit date:2012-08-29
Release date:2013-09-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
J.Med.Chem., 56, 2013
4IO8
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CRYSTAL STRUCTURE OF HUMAN HSP70 COMPLEXED WITH 4-{(2R,3S,4R)-5-[(R)-6-AMINO-8-(3,4-DICHLORO-BENZYLAMINO)-PURIN-9-YL]-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXYMETHYL}-BENZONITRILE
Descriptor:Heat shock 70kDa protein 1A variant, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile
Authors:Musil, D., Scholz, S.
Deposit date:2013-01-07
Release date:2013-12-18
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Functional analysis of hsp70 inhibitors.
Plos One, 8, 2013
4K9Y
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-[4-(6-AMINO-PURIN-9-YL)-PHENYL]-3-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-UREA
Descriptor:Focal adhesion kinase 1, 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Authors:Musil, D., Graedler, U., Lehmann, M., Heinrich, T., Dresing, V.
Deposit date:2013-04-21
Release date:2013-09-11
Last modified:2013-10-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4KAB
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 3-METHYL-1,4-DIHYDRO-PYRAZOLO[4,5-C]PYRAZOLE
Descriptor:Focal adhesion kinase 1, 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
Authors:Musil, D., Graedler, U., Heinrich, T., Lehmann, M., Dresing, V.
Deposit date:2013-04-22
Release date:2013-09-11
Last modified:2013-10-09
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4KAO
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FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-(4-PYRIDIN-3- YL-PHENYL)-UREA
Descriptor:Focal adhesion kinase 1, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea, SULFATE ION
Authors:Musil, D., Graedler, U., Heinrich, T., Lehmann, M., Dresing, V.
Deposit date:2013-04-22
Release date:2013-09-11
Last modified:2013-10-09
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
5LYW
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CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-O-TOLYLOXYMETHYL-PYRROLIDIN-1-YL)-9H-PURINE
Descriptor:Methionine aminopeptidase 2, 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine, MANGANESE (II) ION
Authors:Musil, D., Heinrich, T., Knoechel, T., Lehmann, M.
Deposit date:2016-09-28
Release date:2017-08-16
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
5LYX
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CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL-PYRROLIDIN-2-YLMETHOXY)-ISOQUINOLINE
Descriptor:Methionine aminopeptidase 2, 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline, MANGANESE (II) ION
Authors:Musil, D., Heinrich, T., Lehmann, M.
Deposit date:2016-09-29
Release date:2017-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
6EI5
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ESTIMATION OF RELATIVE DRUG-TARGET RESIDENCE TIMES BY RANDOM ACCELERATION MOLECULAR DYNAMICS SIMULATION
Descriptor:Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Authors:Musil, D., Lehmann, M., Eggenweiler, H.-M.
Deposit date:2017-09-17
Release date:2018-05-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018