Author results

1MUI
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH LOPINAVIR.
Descriptor:protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE
Authors:Stoll, V., Qin, W., Stewart, K.D., Jakob, C., Park, C., Walter, K., Simmer, R.L., Helfrich, R., Bussiere, D., Kao, J., Kempf, D., Sham, H.L., Norbeck, D.W.
Deposit date:2002-09-23
Release date:2002-10-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
6NU9
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CRYSTAL STRUCTURE OF A ZINC-BINDING NON-STRUCTURAL PROTEIN FROM THE HEPATITIS E VIRUS
Descriptor:Zinc-Binding Non-Structural Protein, ZINC ION, NITRITE ION, ...
Authors:Proudfoot, A., Bussiere, D.
Deposit date:2019-01-31
Release date:2019-02-13
Method:X-RAY DIFFRACTION (1.761 Å)
Cite:First Crystal Structure of a non-Structural Hepatitis E Viral Protein Identifies a Putative Novel Zinc-Binding Protein
To Be Published
5U5H
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CRYSTAL STRUCTURE OF EED IN COMPLEX WITH 6-(2-FLUORO-5-METHOXYBENZYL)-1-ISOPROPYL-5,6,7,8-TETRAHYDROIMIDAZO[1,5-A]PYRIDIN-3-AMINE 6-(2-FLUORO-5-METHOXYBENZYL)-1-ISOPROPYL-5,6,7,8-TETRAHYDROIMIDAZO[1,5-A]PYRIDIN-3-AMINE
Descriptor:Polycomb protein EED, (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine, GLYCEROL
Authors:Bussiere, D., Shu, W.
Deposit date:2016-12-06
Release date:2017-01-11
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
5U5K
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CRYSTAL STRUCTURE OF EED IN COMPLEX WITH 3-(3-METHOXYBENZYL)PIPERIDINE HYDROCHLORIDE
Descriptor:Polycomb protein EED, FORMIC ACID, (3R)-3-[(3-methoxyphenyl)methyl]piperidine
Authors:Bussiere, D., Shu, W.
Deposit date:2016-12-06
Release date:2017-01-11
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
5U5T
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CRYSTAL STRUCTURE OF EED IN COMPLEX WITH H3K27ME3 PEPTIDE AND 3-(BENZO[D][1,3]DIOXOL-4-YLMETHYL)PIPERIDINE-1-CARBOXIMIDAMIDE
Descriptor:Polycomb protein EED, Histone-lysine N-methyltransferase EZH2, (3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide, ...
Authors:Bussiere, D., Shu, W.
Deposit date:2016-12-07
Release date:2017-01-11
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
5U62
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CRYSTAL STRUCTURE OF EED IN COMPLEX WITH H3K27ME3 PEPTIDE AND 6-(BENZO[D][1,3]DIOXOL-4-YLMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,5-A]PYRIDIN-3-AMINE
Descriptor:Polycomb protein EED, Histone-lysine N-methyltransferase EZH2, GLYCEROL, ...
Authors:Bussiere, D., Shu, W.
Deposit date:2016-12-07
Release date:2017-01-11
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.
J. Med. Chem., 60, 2017
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
3TT0
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CO-STRUCTURE OF FIBROBLAST GROWTH FACTOR RECEPTOR 1 KINASE DOMAIN WITH 3-(2,6-DICHLORO-3,5-DIMETHOXY-PHENYL)-1-{6-[4-(4-ETHYL-PIPERAZIN-1-YL)-PHENYLAMINO]-PYRIMIDIN-4-YL}-1-METHYL-UREA (BGJ398)
Descriptor:Basic fibroblast growth factor receptor 1, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, SULFATE ION, ...
Authors:Bussiere, D.E., Murray, J.M., Shu, W.
Deposit date:2011-09-13
Release date:2012-06-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase.
J.Med.Chem., 54, 2011
6B7A
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CRYSTAL STRUCTURE OF E.COLI PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) IN COMPLEX WITH 2-METHYL-1H-BENZO[D]IMIDAZOL-4-OL
Descriptor:Phosphopantetheine adenylyltransferase, 2-methyl-1H-benzimidazol-7-ol, SULFATE ION, ...
Authors:Proudfoot, A.W., Bussiere, D., Lingel, A.
Deposit date:2017-10-03
Release date:2017-12-27
Method:X-RAY DIFFRACTION (1.991 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
6B7B
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CRYSTAL STRUCTURE OF E.COLI PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) IN COMPLEX WITH 5-METHOXY-2-METHYL-1H-INDOLE
Descriptor:Phosphopantetheine adenylyltransferase, 5-methoxy-2-methyl-1H-indole, SULFATE ION, ...
Authors:Proudfoot, A.W., Bussiere, D., Lingel, A.
Deposit date:2017-10-03
Release date:2017-12-27
Method:X-RAY DIFFRACTION (1.981 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
6B7C
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CRYSTAL STRUCTURE OF E.COLI PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) IN COMPLEX WITH N-((1,3-DIMETHYL-1H-PYRAZOL-5-YL)METHYL)-5-METHYL-1H-IMIDAZO[4,5-B]PYRIDIN-2-AMINE
Descriptor:Phosphopantetheine adenylyltransferase, N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine, SULFATE ION, ...
Authors:Proudfoot, A.W., Bussiere, D., Lingel, A.
Deposit date:2017-10-03
Release date:2017-12-27
Method:X-RAY DIFFRACTION (1.564 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
6B7D
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CRYSTAL STRUCTURE OF E.COLI PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) IN COMPLEX WITH 3-(4-CHLOROPHENYL)-6-METHOXY-4,5-DIMETHYLPYRIDAZINE
Descriptor:Phosphopantetheine adenylyltransferase, 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine, SULFATE ION, ...
Authors:Proudfoot, A.W., Bussiere, D., Lingel, A.
Deposit date:2017-10-03
Release date:2017-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
6B7E
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CRYSTAL STRUCTURE OF E.COLI PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) IN COMPLEX WITH (R)-4-(5-(DIFLUOROMETHYL)-1H-IMIDAZOL-1-YL)-3,3-DIMETHYLISOCHROMAN-1-ONE
Descriptor:Phosphopantetheine adenylyltransferase, SULFATE ION, DIMETHYL SULFOXIDE, ...
Authors:Proudfoot, A.W., Bussiere, D., Lingel, A.
Deposit date:2017-10-03
Release date:2017-12-27
Method:X-RAY DIFFRACTION (2.104 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
6B7F
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CRYSTAL STRUCTURE OF E.COLI PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) IN COMPLEX WITH (R)-3,3-DIMETHYL-4-(5-VINYL-1H-IMIDAZOL-1-YL)ISOCHROMAN-1-ONE
Descriptor:Phosphopantetheine adenylyltransferase, DIMETHYL SULFOXIDE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Proudfoot, A.W., Bussiere, D., Lingel, A.
Deposit date:2017-10-03
Release date:2017-12-27
Method:X-RAY DIFFRACTION (2.562 Å)
Cite:High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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
3TJP
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CRYSTAL STRUCTURE OF PI3K GAMMA WITH N6-(3,4-DIMETHOXYPHENYL)-2-MORPHOLINO-[4,5'-BIPYRIMIDINE]-2',6-DIAMINE
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine, SULFATE ION
Authors:Knapp, M.S., Elling, R.A., Ornelas, E.
Deposit date:2011-08-24
Release date:2012-08-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Identification of 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine (NVP-BKM120) as a Potent, Selective and Orally Bioavailable Class I PI3 Kinase Inhibitor for the Treatment of Cancer
To be Published
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
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
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
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
5JBN
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CRYSTAL STRUCTURE OF APO PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE (PPAT/COAD) FROM E. COLI
Descriptor:Phosphopantetheine adenylyltransferase, SULFATE ION, DIMETHYL SULFOXIDE
Authors:Mamo, M., Proudfoot, A., Bussiere, D.
Deposit date:2016-04-13
Release date:2016-05-25
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Facilitating unambiguous NMR assignments and enabling higher probe density through selective labeling of all methyl containing amino acids.
J.Biomol.Nmr, 65, 2016
5UK8
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THE CO-STRUCTURE OF (R)-4-(6-(1-(CYCLOPROPYLSULFONYL)CYCLOPROPYL)-2-(1H-INDOL-4-YL)PYRIMIDIN-4-YL)-3-METHYLMORPHOLINE AND A RATIONALLY DESIGNED PI3K-ALPHA MUTANT THAT MIMICS ATR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine
Authors:Knapp, M.S., Mamo, M., Elling, R.A.
Deposit date:2017-01-20
Release date:2017-06-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
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