Author results

5DWR
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IDENTIFICATION OF N-(4-((1R,3S,5S)-3-AMINO-5-METHYLCYCLOHEXYL)PYRIDIN-3-YL)-6-(2,6-DIFLUOROPHENYL)-5-FLUOROPICOLINAMIDE (PIM447), A POTENT AND SELECTIVE PROVIRAL INSERTION SITE OF MOLONEY MURINE LEUKEMIA (PIM) 1,2 AND 3 KINASE INHIBITOR IN CLINICAL TRIALS FOR HEMATOLOGICAL MALIGNANCIES
Descriptor:Serine/threonine-protein kinase pim-1, N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Authors:Bellamacina, C., Bussiere, D., Burger, M.
Deposit date:2015-09-22
Release date:2015-11-11
Last modified:2015-11-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies.
J.Med.Chem., 58, 2015
3T9I
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PIM1 COMPLEXED WITH A NOVEL 3,6-DISUBSTITUTED INDOLE AT 2.6 ANG RESOLUTION
Descriptor:Proto-oncogene serine/threonine-protein kinase pim-1, 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)phenol
Authors:Bellamacina, C., Shu, W., Le, V., Nishiguchi, G., Bussiere, D.
Deposit date:2011-08-02
Release date:2011-10-12
Last modified:2011-11-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of novel 3,5-disubstituted indole derivatives as potent inhibitors of Pim-1, Pim-2, and Pim-3 protein kinases.
Bioorg.Med.Chem.Lett., 21, 2011
5IIS
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DESIGN, SYNTHESIS AND STRUCTURE ACTIVITY RELATIONSHIP OF POTENT PAN-PIM KINASE INHIBITORS DERIVED FROM THE PYRIDYL-AMIDE SCAFFOLD
Descriptor:Serine/threonine-protein kinase pim-1, DI(HYDROXYETHYL)ETHER, 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
Authors:Bellamacina, C., Bussiere, D., Burger, M.
Deposit date:2016-03-01
Release date:2016-04-06
Last modified:2016-05-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold.
Bioorg.Med.Chem.Lett., 26, 2016
1RKX
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CRYSTAL STRUCTURE AT 1.8 ANGSTROM OF CDP-D-GLUCOSE 4,6-DEHYDRATASE FROM YERSINIA PSEUDOTUBERCULOSIS
Descriptor:CDP-glucose-4,6-dehydratase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Vogan, E.M., Bellamacina, C., He, X., Liu, H.W., Ringe, D., Petsko, G.A.
Deposit date:2003-11-23
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure at 1.8 A Resolution of CDP-d-Glucose 4,6-Dehydratase from Yersinia pseudotuberculosis
Biochemistry, 43, 2004
4ZLO
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SERINE/THREONINE-PROTEIN KINASE PAK1 COMPLEXED WITH A DIBENZODIAZEPINE: IDENTIFICATION OF AN ALLOSTERIC SITE ON PAK1
Descriptor:Serine/threonine-protein kinase PAK 1, 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL
Authors:Bellamacina, C.R., Bussiere, D.E.
Deposit date:2015-05-01
Release date:2015-08-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
4N6Y
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PIM1 COMPLEXED WITH A PHENYLCARBOXAMIDE
Descriptor:Serine/threonine-protein kinase pim-1, 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
Authors:Bellamacina, C.R., Le, V., Shu, W., Burger, M.T., Bussiere, D.
Deposit date:2013-10-14
Release date:2013-11-06
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
4N6Z
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PIM1 COMPLEXED WITH A PYRIDYLCARBOXAMIDE
Descriptor:Serine/threonine-protein kinase pim-1, 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL
Authors:Bellamacina, C.R., Le, V., Shu, W., Burger, M.T., Bussiere, D.
Deposit date:2013-10-14
Release date:2013-11-06
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
4N70
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PIM1 COMPLEXED WITH A PYRIDYLCARBOXAMIDE
Descriptor:Serine/threonine-protein kinase pim-1, N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Authors:Bellamacina, C.R., Le, V., Shu, W., Burger, M.T., Bussiere, D.
Deposit date:2013-10-14
Release date:2013-11-06
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
3DCV
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CRYSTAL STRUCTURE OF HUMAN PIM1 KINASE COMPLEXED WITH 4-(4-HYDROXY-3-METHYL-PHENYL)-6-PHENYLPYRIMIDIN-2(1H)-ONE
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1, 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Lindvall, M., Gesner, T.G., Yabannavar, A., Weiping, J., Song, L., Walter, A.
Deposit date:2008-06-04
Release date:2008-08-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:4-(1H-indazol-5-yl)-6-phenylpyrimidin-2(1H)-one analogs as potent CDC7 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
4U93
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CRYSTAL STRUCTURE OF HSP90-ALPHA N-DOMAIN BOUND TO THE INHIBITOR NVP-HSP990
Descriptor:Heat shock protein HSP 90-alpha, (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Bussiere, D.
Deposit date:2014-08-05
Release date:2014-11-19
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
4W7T
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CRYSTAL STRUCTURE OF HSP90-ALPHA N-DOMAIN BOUND TO THE INHIBITOR NVP-HSP990
Descriptor:Heat shock protein HSP 90-alpha, (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Bussiere, D.
Deposit date:2014-08-22
Release date:2014-11-26
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
5BUE
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ERK2 COMPLEXED WITH N-BENZYLPYRIDONE TETRAHYDROAZAINDAZOLE
Descriptor:Mitogen-activated protein kinase 1, 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, NICKEL (II) ION
Authors:Bellamacina, C.R., Shu, W., Bussiere, D.E., Bagdanoff, J.T.
Deposit date:2015-06-03
Release date:2015-07-15
Last modified:2015-08-12
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
5BUI
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ERK2 COMPLEXED WITH 2-PYRIDIYL TETRAHYDROAZAINDAZOLE
Descriptor:Mitogen-activated protein kinase 1, NICKEL (II) ION, 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
Authors:Bellamacina, C.R., Shu, W., Bussiere, D.E., Bagdanoff, J.T.
Deposit date:2015-06-03
Release date:2015-07-15
Last modified:2015-08-12
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
5BUJ
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ERK2 COMPLEXED WITH A N-H TETRAHYDROAZAINDAZOLE
Descriptor:Mitogen-activated protein kinase 1, 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Authors:Bellamacina, C.R., Shu, W., Bussiere, D.E., Bagdanoff, J.T.
Deposit date:2015-06-03
Release date:2015-07-15
Last modified:2015-08-12
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
4ZJI
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PAK1 IN COMPLEX WITH 2-CHLORO-5-ETHYL-8-FLUORO-11-(4-METHYLPIPERAZIN-1-YL)-DIBENZODIAZEPINE
Descriptor:Serine/threonine-protein kinase PAK 1, 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine, MAGNESIUM ION
Authors:Gutmann, S., Rummel, G.
Deposit date:2015-04-29
Release date:2015-06-24
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
4ZJJ
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PAK1 IN COMPLEX WITH (S)-N-(TERT-BUTYL)-3-((2-CHLORO-5-ETHYL-8-FLUORO-DIBENZODIAZEPIN-11-YL)AMINO)PYRROLIDINE-1-CARBOXAMIDE
Descriptor:Serine/threonine-protein kinase PAK 1, (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide, MAGNESIUM ION
Authors:Gutmann, S., Rummel, G.
Deposit date:2015-04-29
Release date:2015-06-24
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
6MAE
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CHAIN A. UDP-3-O-[3-HYDROXYMYRISTOYL] N-ACETYLGLUCOSAMINE DEACETYLASE PA-LPXC COMPLEXED WITH (R)-3-((S)-3-(4-(CYCLOPROPYLETHYNYL)PHENYL)-2-OXOOXAZOLIDIN-5-YL)-N-HYDROXY-2-METHYL-2-(METHYLSULFONYL)PROPENAMIDE
Descriptor:UDP-3-O-acyl-N-acetylglucosamine deacetylase, (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide, ZINC ION
Authors:Shu, W.
Deposit date:2018-08-27
Release date:2019-01-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline.
J. Med. Chem., 61, 2018
3K3B
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CO-CRYSTAL STRUCTURE OF THE HUMAN KINESIN EG5 WITH A NOVEL TETRAHYDRO-BETA-CARBOLINE
Descriptor:Kinesin-like protein KIF11, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Bussiere, D.E., Bellamacina, C., Le, V.
Deposit date:2009-10-02
Release date:2009-12-15
Last modified:2013-02-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5.
Bioorg.Med.Chem.Lett., 20, 2010