Author results

2PVH
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STRUCTURE-BASED DESIGN OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2
Descriptor:Casein kinase II subunit alpha, N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
Authors:Nie, Z., Perretta, C., Erickson, P., Margosiak, S., Almassy, R., Lu, J., Averill, A., Yager, K.M., Chu, S.
Deposit date:2007-05-09
Release date:2008-05-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
2PVJ
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STRUCTURE-BASED DESIGN OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2
Descriptor:Casein kinase II subunit alpha, 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Authors:Nie, Z., Perretta, C., Erickson, P., Margosiak, S., Almassy, R., Lu, J., Averill, A., Yager, K.M., Chu, S.
Deposit date:2007-05-09
Release date:2008-05-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
2PVK
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STRUCTURE-BASED DESIGN OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2
Descriptor:Casein kinase II subunit alpha, 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Authors:Nie, Z., Perretta, C., Erickson, P., Margosiak, S., Almassy, R., Lu, J., Averill, A., Yager, K.M., Chu, S.
Deposit date:2007-05-09
Release date:2008-05-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
2PVL
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STRUCTURE-BASED DESIGN OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2
Descriptor:Casein kinase II subunit alpha, 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Authors:Nie, Z., Perretta, C., Erickson, P., Margosiak, S., Almassy, R., Lu, J., Averill, A., Yager, K.M., Chu, S.
Deposit date:2007-05-09
Release date:2008-05-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
2PVM
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STRUCTURE-BASED DESIGN OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2
Descriptor:Casein kinase II subunit alpha, 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Authors:Nie, Z., Perretta, C., Erickson, P., Margosiak, S., Almassy, R., Lu, J., Averill, A., Yager, K.M., Chu, S.
Deposit date:2007-05-09
Release date:2008-05-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
2PVN
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STRUCTURE-BASED DESIGN OF PYRAZOLO[1,5-A][1,3,5]TRIAZINE DERIVATIVES AS POTENT INHIBITORS OF PROTEIN KINASE CK2
Descriptor:Casein kinase II subunit alpha, N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
Authors:Nie, Z., Perretta, C., Erickson, P., Margosiak, S., Almassy, R., Lu, J., Averill, A., Yager, K.M., Chu, S.
Deposit date:2007-05-09
Release date:2008-05-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
3BE9
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STRUCTURE-BASED DESIGN AND SYNTHESIS OF NOVEL MACROCYCLIC PYRAZOLO[1,5-A] [1,3,5]TRIAZINE COMPOUNDS AS POTENT INHIBITORS OF PROTEIN KINASE CK2 AND THEIR ANTICANCER ACTIVITIES
Descriptor:Casein kinase II subunit alpha, 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one
Authors:Nie, Z., Perretta, C., Erickson, P., Margosiak, S., Lu, J., Averill, A., Almassy, R., Chu, S.
Deposit date:2007-11-16
Release date:2008-11-18
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities.
Bioorg.Med.Chem.Lett., 18, 2008
6CG1
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CRYSTAL STRUCTURE OF KDM4A WITH COMPOUND 14
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Hosfield, D.J., Nie, Z.
Deposit date:2018-02-19
Release date:2018-04-18
Last modified:2018-05-02
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structure-based design and discovery of potent and selective KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
6CG2
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CRYSTAL STRUCTURE OF KDM4A WITH COMPOUND 8
Descriptor:Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION, ...
Authors:Hosfield, D.J., Nie, Z.
Deposit date:2018-02-19
Release date:2018-04-18
Last modified:2018-05-02
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Structure-based design and discovery of potent and selective KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
3IL3
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STRUCTURE OF HAEMOPHILUS INFLUENZAE FABH
Descriptor:3-oxoacyl-[acyl-carrier-protein] synthase 3
Authors:Gajiwala, K.S., Margosiak, S., Lu, J., Cortez, J., Su, Y., Nie, Z., Appelt, K.
Deposit date:2009-08-06
Release date:2009-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
3IL4
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STRUCTURE OF E. FAECALIS FABH IN COMPLEX WITH ACETYL COA
Descriptor:3-oxoacyl-[acyl-carrier-protein] synthase 3, ACETYL COENZYME *A
Authors:Gajiwala, K.S., Margosiak, S., Lu, J., Cortez, J., Su, Y., Nie, Z., Appelt, K.
Deposit date:2009-08-06
Release date:2009-08-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
3IL5
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STRUCTURE OF E. FAECALIS FABH IN COMPLEX WITH 2-({4-BROMO-3-[(DIETHYLAMINO)SULFONYL]BENZOYL}AMINO)BENZOIC ACID
Descriptor:3-oxoacyl-[acyl-carrier-protein] synthase 3, 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid
Authors:Gajiwala, K.S., Margosiak, S., Lu, J., Cortez, J., Su, Y., Nie, Z., Appelt, K.
Deposit date:2009-08-06
Release date:2009-08-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
3IL6
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STRUCTURE OF E. FAECALIS FABH IN COMPLEX WITH 2-({4-[(3R,5S)-3,5-DIMETHYLPIPERIDIN-1-YL]-3-PHENOXYBENZOYL}AMINO)BENZOIC ACID
Descriptor:3-oxoacyl-[acyl-carrier-protein] synthase 3, 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid, SULFATE ION
Authors:Gajiwala, K.S., Margosiak, S., Lu, J., Cortez, J., Su, Y., Nie, Z., Appelt, K.
Deposit date:2009-08-06
Release date:2009-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
3IL7
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CRYSTAL STRUCTURE OF S. AUREUS FABH
Descriptor:3-oxoacyl-[acyl-carrier-protein] synthase 3
Authors:Gajiwala, K.S., Margosiak, S., Lu, J., Cortez, J., Su, Y., Nie, Z., Appelt, K.
Deposit date:2009-08-06
Release date:2009-08-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
3IL9
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STRUCTURE OF E. COLI FABH
Descriptor:3-oxoacyl-[acyl-carrier-protein] synthase 3
Authors:Gajiwala, K.S., Margosiak, S., Lu, J., Cortez, J., Su, Y., Nie, Z., Appelt, K.
Deposit date:2009-08-06
Release date:2009-08-25
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
4J52
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CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A PYRIMIDODIAZEPINONE INHIBITOR
Descriptor:Serine/threonine-protein kinase PLK1, 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ZINC ION, ...
Authors:Hosfield, D.J., Skene, R.J.
Deposit date:2013-02-07
Release date:2013-05-29
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
4J53
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CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH TAK-960
Descriptor:Serine/threonine-protein kinase PLK1, ZINC ION, ACETATE ION, ...
Authors:Hosfield, D.J., Skene, R.J.
Deposit date:2013-02-07
Release date:2013-05-29
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
5TR6
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DISCOVERY OF TAK-659, AN ORALLY AVAILABLE INVESTIGATIONAL INHIBITOR OF SPLEEN TYROSINE KINASE (SYK)
Descriptor:Tyrosine-protein kinase SYK, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, 1,2-ETHANEDIOL
Authors:Yano, J., Jennings, A., Lam, B., Hoffman, I.D.
Deposit date:2016-10-25
Release date:2016-11-30
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
5TT7
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DISCOVERY OF TAK-659, AN ORALLY AVAILABLE INVESTIGATIONAL INHIBITOR OF SPLEEN TYROSINE KINASE (SYK)
Descriptor:Tyrosine-protein kinase SYK, 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
Authors:Yano, J., Jennings, A., Lam, B., Hoffman, I.D.
Deposit date:2016-11-01
Release date:2016-11-30
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016