Author results

1RV1
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CRYSTAL STRUCTURE OF HUMAN MDM2 WITH AN IMIDAZOLINE INHIBITOR
Descriptor:Ubiquitin-protein ligase E3 Mdm2, CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE
Authors:Lukacs, C., Kammlott, U., Graves, B.
Deposit date:2003-12-12
Release date:2004-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:In vivo activation of the p53 pathway by small-molecule antagonists of MDM2.
Science, 303, 2004
4GFG
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CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE COMPLEXED WITH R9021
Descriptor:Tyrosine-protein kinase SYK, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
Authors:Lukacs, C., Slade, M.
Deposit date:2012-08-03
Release date:2013-08-14
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:A specific SYK inhibitor blocks B Cell Receptor, Fc Receptor, and Toll-like Receptor 9 pathways for the treatment of inflammatory diseases.
To be Published
4J74
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THE 1.2A CRYSTAL STRUCTURE OF HUMANIZED XENOPUS MDM2 WITH RO0503918 - A NUTLIN FRAGMENT
Descriptor:E3 ubiquitin-protein ligase Mdm2, (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole, SULFATE ION
Authors:Janson, C., Lukacs, C., Kammlott, U., Graves, B.
Deposit date:2013-02-12
Release date:2013-08-07
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor.
ACS Med Chem Lett, 4, 2013
4J7D
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THE 1.25A CRYSTAL STRUCTURE OF HUMANIZED XENOPUS MDM2 WITH A NUTLIN FRAGMENT, RO5045331
Descriptor:E3 ubiquitin-protein ligase Mdm2, (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole, SULFATE ION
Authors:Janson, C., Lukacs, C., Graves, B.
Deposit date:2013-02-13
Release date:2013-08-07
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor.
ACS Med Chem Lett, 4, 2013
4J7E
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THE 1.63A CRYSTAL STRUCTURE OF HUMANIZED XENOPUS MDM2 WITH A NUTLIN FRAGMENT, RO5524529
Descriptor:E3 ubiquitin-protein ligase Mdm2, [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone, SULFATE ION
Authors:Janson, C., Lukacs, C., Graves, B.
Deposit date:2013-02-13
Release date:2013-08-07
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Deconstruction of a nutlin: dissecting the binding determinants of a potent protein-protein interaction inhibitor.
ACS Med Chem Lett, 4, 2013
4IPF
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THE 1.7A CRYSTAL STRUCTURE OF HUMANIZED XENOPUS MDM2 WITH RO5045337
Descriptor:E3 ubiquitin-protein ligase Mdm2, [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone, SULFATE ION
Authors:Graves, B.J., Lukacs, C., Kammlott, R.U., Crowther, R.
Deposit date:2013-01-09
Release date:2013-02-20
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:MDM2 Small-Molecule Antagonist RG7112 Activates p53 Signaling and Regresses Human Tumors in Preclinical Cancer Models.
Cancer Res., 73, 2013
4J3Y
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CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN
Descriptor:E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2013-02-06
Release date:2013-09-25
Last modified:2013-10-16
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
4J44
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CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH AIAV BOUND
Descriptor:E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-ILE-ALA-VAL), ZINC ION
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2013-02-06
Release date:2013-09-25
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
4J45
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CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH ATAA BOUND
Descriptor:E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-THR-ALA-ALA), ZINC ION
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2013-02-06
Release date:2013-09-25
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
4J46
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CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH AVPI BOUND
Descriptor:E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-VAL-PRO-ILE), ZINC ION
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2013-02-06
Release date:2013-09-25
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
4J47
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CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH SVPI BOUND
Descriptor:E3 ubiquitin-protein ligase XIAP, PEPTIDE (SER-VAL-PRO-ILE), ZINC ION
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2013-02-06
Release date:2013-09-25
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
4J48
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CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH AMRV BOUND
Descriptor:E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-MET-ARG-VAL), ZINC ION, ...
Authors:Gosu, R.
Deposit date:2013-02-06
Release date:2013-09-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
3ORN
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MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN COMPLEX WITH CH4987655 AND MGAMP-PNP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, MAGNESIUM ION, ...
Authors:Lukacs, C.M., Janson, C., Schuck, V., Belunis, C.
Deposit date:2010-09-07
Release date:2011-03-02
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
3OS3
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MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN COMPLEX WITH CH4858061 AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-TRIPHOSPHATE, 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide, ...
Authors:Lukacs, C.M., Janson, C., Schuck, V., Belunis, C.
Deposit date:2010-09-08
Release date:2011-07-27
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
3U15
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STRUCTURE OF HDMX WITH DIMER INDUCING INDOLYL HYDANTOIN RO-2443
Descriptor:Protein Mdm4, (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione, SULFATE ION
Authors:Lukacs, C.M., Janson, C.A., Graves, B.J.
Deposit date:2011-09-29
Release date:2012-06-27
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization.
Proc.Natl.Acad.Sci.USA, 109, 2012
3VBG
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STRUCTURE OF HDM2 WITH DIMER INDUCING INDOLYL HYDANTOIN RO-2443
Descriptor:E3 ubiquitin-protein ligase Mdm2, (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
Authors:Lukacs, C.M., Janson, C.A., Graves, B.J.
Deposit date:2012-01-02
Release date:2012-06-27
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization.
Proc.Natl.Acad.Sci.USA, 109, 2012
3WIG
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HUMAN MEK1 KINASE IN COMPLEX WITH CH5126766 AND MGAMP-PNP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, MAGNESIUM ION, ...
Authors:Lukacs, C.M., Janson, C., Schuck, V.
Deposit date:2013-09-12
Release date:2014-06-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Disruption of CRAF-Mediated MEK Activation Is Required for Effective MEK Inhibition in KRAS Mutant Tumors
Cancer Cell, 25, 2014
4MQ1
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THE CRYSTAL STRUCTURE OF DYRK1A WITH A BOUND PYRIDO[2,3-D]PYRIMIDINE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ...
Authors:Lukacs, C.M., Janson, C.A., Garvie, C., Liang, L.
Deposit date:2013-09-15
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4MQ2
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THE CRYSTAL STRUCTURE OF DYRK1A WITH A BOUND PYRIDO[2,3-D]PYRIMIDINE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate, PENTAETHYLENE GLYCOL, ...
Authors:Lukacs, C.M., Janson, C.A., Garvie, C., Liang, L.
Deposit date:2013-09-15
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
5C5P
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CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR
Descriptor:Tankyrase-2, ZINC ION, (3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one, ...
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2015-06-21
Release date:2015-08-12
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5C5Q
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CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR
Descriptor:Tankyrase-2, ZINC ION, (3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one, ...
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2015-06-21
Release date:2015-08-12
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5C5R
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CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR
Descriptor:Tankyrase-2, ZINC ION, (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile, ...
Authors:Lukacs, C.M., Janson, C.A.
Deposit date:2015-06-21
Release date:2015-08-12
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5E0I
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CRYSTAL STRUCTURE OF THE HBV CAPSID Y132A MUTANT (VCID 8772) IN COMPLEX WITH NVR10-001E2 AT 1.95A RESOLUTION
Descriptor:Capsid protein, methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
Authors:Lukacs, C.M., Abendroth, J., Klumpp, K.
Deposit date:2015-09-28
Release date:2015-12-09
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:High-resolution crystal structure of a hepatitis B virus replication inhibitor bound to the viral core protein.
Proc.Natl.Acad.Sci.USA, 112, 2015
2FVD
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CYCLIN DEPENDENT KINASE 2 (CDK2) WITH DIAMINOPYRIMIDINE INHIBITOR
Descriptor:Cell division protein kinase 2, (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
Authors:Crowther, R.L., Lukacs, C.M., Kammlott, R.U.
Deposit date:2006-01-30
Release date:2006-10-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of [4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3-difluoro-6- methoxyphenyl)methanone (R547), a potent and selective cyclin-dependent kinase inhibitor with significant in vivo antitumor activity.
J.Med.Chem., 49, 2006
3LE6
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THE STRUCTURE OF CYCLIN DEPENDENT KINASE 2 (CKD2) WITH A PYRAZOLOBENZODIAZEPINE INHIBITOR
Descriptor:Cell division protein kinase 2, 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine
Authors:Lukacs, C.M., Swain, A., Crowther, R.L., Kammlott, R.U., Liu, J.J.
Deposit date:2010-01-14
Release date:2010-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Pyrazolobenzodiazepines: part I. Synthesis and SAR of a potent class of kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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