Author results

1ZRZ
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ATYPICAL PROTEIN KINASE C-IOTA
Descriptor:Protein kinase C, iota, 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Authors:Messerschmidt, A., Macieira, S., Velarde, M., Baedeker, M., Benda, C., Jestel, A., Brandstetter, H., Neuefeind, T., Blaesse, M., Structural Proteomics in Europe (SPINE)
Deposit date:2005-05-23
Release date:2005-09-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of the Catalytic Domain of Human Atypical Protein Kinase C-iota Reveals Interaction Mode of Phosphorylation Site in Turn Motif
J.Mol.Biol., 352, 2005
4DMX
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CATHEPSIN K INHIBITOR
Descriptor:Cathepsin K, (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, GLYCEROL
Authors:Dossetter, A.G., Beeley, H., Bowyer, J., Cook, C.R., Crawford, J.J., Finlayson, J.E., Heron, N.M., Heyes, C., Highton, A.J., Hudson, J.A., Kenny, P.W., Martin, S., MacFaul, P.A., McGuire, T.M., Gutierrez, P.M., Morley, A.D., Morris, J.J., Page, K.M., Rosenbrier Ribeiro, L., Sawney, H., Steinbacher, S., Krapp, S., Jestel, A., Smith, C., Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
4DMY
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CATHEPSIN K INHIBITOR
Descriptor:Cathepsin K, (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, SULFATE ION, ...
Authors:Dossetter, A.G., Beeley, H., Bowyer, J., Cook, C.R., Crawford, J.J., Finlayson, J.E., Heron, N.M., Heyes, C., Highton, A.J., Hudson, J.A., Kenny, P.W., Martin, S., MacFaul, P.A., McGuire, T.M., Gutierrez, P.M., Morley, A.D., Morris, J.J., Page, K.M., Rosenbrier Ribeiro, L., Sawney, H., Steinbacher, S., Krapp, S., Jestel, A., Smith, C., Vickers, M.
Deposit date:2012-02-08
Release date:2012-07-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
3SOR
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FACTOR XIA IN COMPLEX WITH A CLOROPHENYL-TETRAZOLE INHIBITOR
Descriptor:Coagulation factor XI, CITRIC ACID, {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
Authors:Kazemier, B., Oubrie, A.
Deposit date:2011-06-30
Release date:2012-04-11
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
3SOS
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BENZOTHIAZINONE INHIBITOR IN COMPLEX WITH FXIA
Descriptor:Coagulation factor XI, CITRIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Fradera, X., Kazemier, B., Oubrie, A.
Deposit date:2011-06-30
Release date:2012-04-11
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
3WZD
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KDR IN COMPLEX WITH LIGAND LENVATINIB
Descriptor:Vascular endothelial growth factor receptor 2, 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ...
Authors:Okamoto, K., Ikemori_Kawada, M., Inoue, A., Matsui, J.
Deposit date:2014-09-24
Release date:2015-05-27
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Distinct binding mode of multikinase inhibitor lenvatinib revealed by biochemical characterization.
ACS MED.CHEM.LETT., 6, 2015
3WZE
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KDR IN COMPLEX WITH LIGAND SORAFENIB
Descriptor:Vascular endothelial growth factor receptor 2, 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, ACETATE ION, ...
Authors:Okamoto, K., Ikemori_Kawada, M., Inoue, A., Matsui, J.
Deposit date:2014-09-24
Release date:2015-05-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Distinct binding mode of multikinase inhibitor lenvatinib revealed by biochemical characterization.
ACS MED.CHEM.LETT., 6, 2015
3ZC6
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CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH AN INDAZOLE SUBSTITUTED PYRROLOPYRAZINE INHIBITOR
Descriptor:TYROSINE-PROTEIN KINASE JAK3, N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, DI(HYDROXYETHYL)ETHER, ...
Authors:Kuglstatter, A., Jestel, A., Nagel, S., Boettcher, J., Blaesse, M.
Deposit date:2012-11-16
Release date:2013-09-25
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Strategic Use of Conformational Bias and Structure Based Design to Identify Potent Jak3 Inhibitors with Improved Selectivity Against the Jak Family and the Kinome.
Bioorg.Med.Chem.Lett., 23, 2013
3ZEP
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CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRAZINE-2-PHENYL ETHER INHIBITOR
Descriptor:TYROSINE-PROTEIN KINASE JAK3, 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, GLYCEROL
Authors:Kuglstatter, A., Jestel, A., Nagel, S., Boettcher, J., Blaesse, M.
Deposit date:2012-12-06
Release date:2013-12-11
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of a Series of Novel 5H-Pyrrolo[2,3-B]Pyrazine-2-Phenyl Ethers, as Potent Jak3 Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4CRL
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CRYSTAL STRUCTURE OF HUMAN CDK8-CYCLIN C IN COMPLEX WITH CORTISTATIN A
Descriptor:CYCLIN-DEPENDENT KINASE 8, CYCLIN-C, CORTISTATIN A, ...
Authors:Myers, A.G., Shair, M.D.
Deposit date:2014-02-27
Release date:2015-09-23
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Mediator Kinase Inhibition Further Activates Super-Enhancer- Associated Genes in Aml
Nature, 526, 2015
4GV1
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PKB ALPHA IN COMPLEX WITH AZD5363
Descriptor:RAC-alpha serine/threonine-protein kinase, 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide, GLYCEROL
Authors:Addie, M., Ballard, P., Bird, G., Buttar, D., Currie, G., Davies, B., Debreczeni, J., Dry, H., Dudley, P., Greenwood, R., Hatter, G., Jestel, A., Johnson, P.D., Kettle, J.G., Lane, C., Lamont, G., Leach, A., Luke, R.W.A., Ogilvie, D., Page, K., Pass, M., Steinbacher, S., Steuber, H., Pearson, S., Ruston, L.
Deposit date:2012-08-30
Release date:2013-02-27
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases.
J.Med.Chem., 56, 2013
4L52
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CRYSTAL STRUCTURE OF 1-(4-{4-[7-AMINO-2-(1,2,3-BENZOTHIADIAZOL-7-YL)FURO[2,3-C]PYRIDIN-4-YL]-1H-PYRAZOL-1-YL}PIPERIDIN-1-YL)ETHAN-1-ONE BOUND TO TAK1-TAB1
Descriptor:Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
Authors:Wang, J., Hornberger, K.R., Crew, A.P., Jestel, A., Maskos, K., Moertl, M.
Deposit date:2013-06-10
Release date:2013-07-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1.
Bioorg.Med.Chem.Lett., 23, 2013
4L53
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CRYSTAL STRUCTURE OF (1R,4R)-4-{4-[7-AMINO-2-(1,2,3-BENZOTHIADIAZOL-7-YL)-3-CHLOROFURO[2,3-C]PYRIDIN-4-YL]-1H-PYRAZOL-1-YL}CYCLOHEXAN-1-OL BOUND TO TAK1-TAB1
Descriptor:Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol, ...
Authors:Wang, J., Hornberger, K.R., Crew, A.P., Jestel, A., Maskos, K., Moertl, M.
Deposit date:2013-06-10
Release date:2013-07-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics.
Bioorg.Med.Chem.Lett., 23, 2013
4DFL
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CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE COMPLEXED WITH A SULFONAMIDOPYRAZINE PIPERIDINE INHIBITOR
Descriptor:Tyrosine-protein kinase SYK, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, ethane-1,2-diol, ...
Authors:Lopez, M., Segarra, V., Vidal, B., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M., Nagel, S., Schreiner, P.
Deposit date:2012-01-24
Release date:2012-04-25
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4DFN
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CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE COMPLEXED WITH AN ADAMANTYLPYRAZINE INHIBITOR
Descriptor:Tyrosine-protein kinase SYK, 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
Authors:Lopez, M., Segarra, V., Vidal, B., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M., Nagel, S., Schreiner, P.
Deposit date:2012-01-24
Release date:2012-04-25
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4F4P
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SYK IN COMPLEX WITH LIGAND LASW836
Descriptor:Tyrosine-protein kinase SYK, N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION
Authors:Lopez, M., Segarra, V., Vidal, B., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M., Nagel, S., Schreiner, P.
Deposit date:2012-05-11
Release date:2012-12-12
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Highly potent aminopyridines as Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
5M6U
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HUMAN PI3KDELTA IN COMPLEX WITH LASW1579
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
Authors:Segarra, V., Hernandez, B., Lozoya, E., Blaesse, M., Hoeppner, S., Jestel, A.
Deposit date:2016-10-26
Release date:2017-02-01
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
3AOX
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X-RAY CRYSTAL STRUCTURE OF HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CH5424802
Descriptor:ALK tyrosine kinase receptor, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, 1,2-ETHANEDIOL
Authors:Nagel, S., Moertl, M., Jestel, A., Fukami, T.A.
Deposit date:2010-10-08
Release date:2011-05-25
Last modified:2012-04-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:CH5424802, a selective ALK inhibitor capable of blocking the resistant gatekeeper mutant
Cancer Cell, 19, 2011
3LXG
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CRYSTAL STRUCTURE OF RAT PHOSPHODIESTERASE 10A IN COMPLEX WITH LIGAND WEB-3
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine, ZINC ION, ...
Authors:Mosbacher, T., Jestel, A., Steinbacher, S.
Deposit date:2010-02-25
Release date:2010-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors.
J.Med.Chem., 53, 2010
3U2O
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DIHYDROOROTATE DEHYDROGENASE (DHODH) CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
Authors:Lozoya, E., Segarra, V., Erra, M., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M.
Deposit date:2011-10-04
Release date:2011-11-16
Last modified:2012-09-05
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Biaryl analogues of teriflunomide as potent DHODH inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3ZIM
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DISCOVERY OF A POTENT AND ISOFORM-SELECTIVE TARGETED COVALENT INHIBITOR OF THE LIPID KINASE PI3KALPHA
Descriptor:PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT ALPHA ISOFORM, 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione
Authors:Nacht, M., Qiao, L., Sheets, M.P., Martin, T.S., Labenski, M., Mazdiyasni, H., Karp, R., Zhu, Z., Chaturvedi, P., Bhavsar, D., Niu, D., Westlin, W., Petter, R.C., Medikonda, A.P., Jestel, A., Blaesse, M., Singh, J.
Deposit date:2013-01-09
Release date:2013-02-13
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of a Potent and Isoform-Selective Targeted Covalent Inhibitor of the Lipid Kinase Pi3Kalpha
J.Med.Chem., 56, 2013
6G6W
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HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide
Authors:Segarra, V., Hernandez, B., Jestel, A., Mortel, M., Nagel, S.
Deposit date:2018-04-03
Release date:2018-11-07
Last modified:2018-11-21
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of a Novel Inhaled PI3K delta Inhibitor for the Treatment of Respiratory Diseases.
J. Med. Chem., 61, 2018