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3GEN
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THE 1.6 A CRYSTAL STRUCTURE OF HUMAN BRUTON'S TYROSINE KINASE BOUND TO A PYRROLOPYRIMIDINE-CONTAINING COMPOUND
Descriptor:Tyrosine-protein kinase BTK, 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane
Authors:Marcotte, D.J., Liu, Y.T., Arduini, R.M., Hession, C.A., Miatkowski, K., Wildes, C.P., Cullen, P.F., Hopkins, B., Mertsching, E., Jenkins, T.J., Romanowski, M.J., Baker, D.P., Silvian, L.F.
Deposit date:2009-02-25
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
3K54
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STRUCTURES OF HUMAN BRUTON'S TYROSINE KINASE IN ACTIVE AND INACTIVE CONFORMATIONS SUGGESTS A MECHANISM OF ACTIVATION FOR TEC FAMILY KINASES.
Descriptor:Tyrosine-protein kinase BTK, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Marcotte, D.J., Liu, Y.-T., Arduini, R.M., Hession, C.A., Miatkowski, K., Wildes, C.P., Cullen, P.F., Hopkins, B.T., Mertsching, E., Jenkins, T.J., Romanowski, M.J., Baker, D.P., Silvian, L.F.
Deposit date:2009-10-06
Release date:2010-01-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
5IXK
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RORGAMMA IN COMPLEX WITH INVERSE AGONIST BIO399.
Descriptor:Nuclear receptor ROR-gamma, N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
Authors:Marcotte, D.J.
Deposit date:2016-03-23
Release date:2016-06-15
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand.
Bmc Struct.Biol., 16, 2016
5IZ0
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RORGAMMA IN COMPLEX WITH AGONIST BIO592 AND COACTIVATOR EBI96
Descriptor:Nuclear receptor ROR-gamma, GLU-PHE-PRO-TYR-LEU-LEU-SER-LEU-LEU-GLY-GLU-VAL-SER-PRO-GLN, N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide, ...
Authors:Marcotte, D.J.
Deposit date:2016-03-24
Release date:2016-06-15
Method:X-RAY DIFFRACTION (2.635 Å)
Cite:Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand.
Bmc Struct.Biol., 16, 2016
6BJN
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PICK1 PDZ DOMAIN IN COMPLEX WITH THE CLASS I PDZ BINDING MOTIF QSAV
Descriptor:PRKCA-binding protein
Authors:Marcotte, D.J.
Deposit date:2017-11-06
Release date:2018-01-10
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Lock and chop: A novel method for the generation of a PICK1 PDZ domain and piperidine-based inhibitor co-crystal structure.
Protein Sci., 27, 2018
6BJO
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PICK1 PDZ DOMAIN IN COMPLEX WITH THE SMALL MOLECULE INHIBITOR BIO124.
Descriptor:PRKCA-binding protein, (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
Authors:Marcotte, D.J.
Deposit date:2017-11-06
Release date:2018-01-10
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Lock and chop: A novel method for the generation of a PICK1 PDZ domain and piperidine-based inhibitor co-crystal structure.
Protein Sci., 27, 2018
4DHF
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STRUCTURE OF AURORA A MUTANT BOUND TO BIOGENIDEC CPD 15
Descriptor:Aurora kinase A, 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, PHOSPHATE ION, ...
Authors:Silvian, L., Marcotte, D.J.
Deposit date:2012-01-27
Release date:2012-07-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4X7Q
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PIM2 KINASE IN COMPLEX WITH COMPOUND 1S
Descriptor:Serine/threonine-protein kinase pim-2, 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, PHOSPHATE ION
Authors:Marcotte, D.J., Silvian, L.F.
Deposit date:2014-12-09
Release date:2015-02-11
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4XHK
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PIM1 KINASE IN COMPLEX WITH COMPOUND 1S
Descriptor:Serine/threonine-protein kinase pim-1, 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide
Authors:Marcotte, D.J., Silvian, L.F.
Deposit date:2015-01-05
Release date:2015-02-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4ZJR
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RORGAMMA IN COMPLEX WITH INVERSE AGONIST 48
Descriptor:Nuclear receptor ROR-gamma, 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide
Authors:Marcotte, D.J.
Deposit date:2015-04-29
Release date:2015-06-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.702 Å)
Cite:Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
4ZJW
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RORGAMMA IN COMPLEX WITH INVERSE AGONIST 16
Descriptor:Nuclear receptor ROR-gamma, 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide
Authors:Marcotte, D.J.
Deposit date:2015-04-29
Release date:2015-06-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
4ZOM
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RORGAMMA IN COMPLEX WITH INVERSE AGONIST 4J.
Descriptor:Nuclear receptor ROR-gamma, N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide
Authors:Marcotte, D.J.
Deposit date:2015-05-06
Release date:2015-06-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
5KNJ
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PSEUDOKINASE DOMAIN OF MLKL BOUND TO COMPOUND 1.
Descriptor:Mixed lineage kinase domain-like protein, 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea
Authors:Marcotte, D.J.
Deposit date:2016-06-28
Release date:2016-11-16
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
5KO1
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PSEUDOKINASE DOMAIN OF MLKL BOUND TO COMPOUND 4.
Descriptor:Mixed lineage kinase domain-like protein, [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate
Authors:Marcotte, D.J.
Deposit date:2016-06-29
Release date:2016-11-16
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
6AR4
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CRYSTAL STRUCTURE OF PICK1 IN COMPLEX WITH THE SMALL MOLECULE INHIBITOR 1O
Descriptor:PRKCA-binding protein, N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
Authors:Marcotte, D.
Deposit date:2017-08-21
Release date:2018-08-22
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Potent PDZ-Domain PICK1 Inhibitors that Modulate Amyloid Beta-Mediated Synaptic Dysfunction.
Sci Rep, 8, 2018