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3LCD
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INHIBITOR BOUND TO A DFG-IN STRUCTURE OF THE KINASE DOMAIN OF CSF-1R
Descriptor:Macrophage colony-stimulating factor 1 receptor, SULFATE ION, N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine
Authors:Kamtekar, S., Day, J.E., Reitz, B.A., Mathis, K.J., Meyers, M.J.
Deposit date:2010-01-10
Release date:2010-03-02
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode
Bioorg.Med.Chem.Lett., 20, 2010
3LCO
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INHIBITOR BOUND TO A DFG-OUT STRUCTURE OF THE KINASE DOMAIN OF CSF-1R
Descriptor:Macrophage colony-stimulating factor 1 receptor, 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine
Authors:Kamtekar, S., Day, J.E., Reitz, B.A., Mathis, K.J., Meyers, M.J.
Deposit date:2010-01-11
Release date:2010-09-15
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
1L2I
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HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL AND A GLUCOCORTICOID RECEPTOR INTERACTING PROTEIN 1 NR BOX II PEPTIDE
Descriptor:ESTROGEN RECEPTOR, GLUCOCORTICOID RECEPTOR-INTERACTING PROTEIN 1, CHLORIDE ION, ...
Authors:Shiau, A.K., Barstad, D., Radek, J.T., Meyers, M.J., Nettles, K.W., Katzenellenbogen, B.S., Katzenellenbogen, J.A., Agard, D.A., Greene, G.L.
Deposit date:2002-02-21
Release date:2002-05-01
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
1L2J
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HUMAN ESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL
Descriptor:ESTROGEN RECEPTOR BETA, (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL
Authors:Shiau, A.K., Barstad, D., Radek, J.T., Meyers, M.J., Nettles, K.W., Katzenellenbogen, B.S., Katzenellenbogen, J.A., Agard, D.A., Greene, G.L.
Deposit date:2002-02-21
Release date:2002-05-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
6CN5
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HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9B IN INVERSE AGONIST CONFORMATION
Descriptor:Nuclear receptor ROR-gamma, 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
6CN6
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RORC2 LBD COMPLEXED WITH COMPOUND 34
Descriptor:Nuclear receptor ROR-gamma, 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
5EHP
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR SHP836
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION
Authors:Stams, T., Fodor, M.
Deposit date:2015-10-28
Release date:2016-07-06
Last modified:2016-09-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
J.Med.Chem., 59, 2016
5EHR
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR SHP099
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, PHOSPHATE ION
Authors:Stams, T., Fodor, M.
Deposit date:2015-10-28
Release date:2016-06-29
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases.
Nature, 535, 2016
5VEB
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CRYSTAL STRUCTURE OF A FAB BINDING TO EXTRACELLULAR DOMAIN 5 OF CADHERIN-6
Descriptor:anti-CDH6 Fab heavy chain, anti-CDH6 Fab light chain, Cadherin-6, ...
Authors:Zhu, X., Bialucha, C.U., London, A., Clark, K., Hu, T.
Deposit date:2017-04-04
Release date:2017-06-07
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery and Optimization of HKT288, a Cadherin-6-Targeting ADC for the Treatment of Ovarian and Renal Cancers.
Cancer Discov, 7, 2017
2P3G
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CRYSTAL STRUCTURE OF A PYRROLOPYRIDINE INHIBITOR BOUND TO MAPKAP KINASE-2
Descriptor:MAP kinase-activated protein kinase 2, 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2007-03-08
Release date:2007-06-12
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2).
J.Med.Chem., 50, 2007
3FYJ
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CRYSTAL STRUCTURE OF AN OPTIMZIED BENZOTHIOPHENE INHIBITOR BOUND TO MAPKAP KINASE-2 (MK-2)
Descriptor:MAP kinase-activated protein kinase 2, (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FYK
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CRYSTAL STRUCTURE OF A BENZTHIOPHENE LEAD BOUND TO MAPKAP KINASE-2 (MK-2)
Descriptor:MAP kinase-activated protein kinase 2, (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FZ1
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CRYSTAL STRUCTURE OF A BENZTHIOPHENE INHIBITOR BOUND TO HUMAN CYCLIN-DEPENDENT KINASE-2 (CDK-2)
Descriptor:Cell division protein kinase 2, (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-23
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009