Author results

1NFI
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I-KAPPA-B-ALPHA/NF-KAPPA-B COMPLEX
分子名称:NF-KAPPA-B P65, NF-KAPPA-B P50, I-KAPPA-B-ALPHA
著者Jacobs, M.D., Harrison, S.C.
登録日1998-08-25
公開日1998-11-18
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structure of an IkappaBalpha/NF-kappaB complex.
Cell(Cambridge,Mass.), 95, 1998
1YHS
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CRYSTAL STRUCTURE OF PIM-1 BOUND TO STAUROSPORINE
分子名称:Proto-oncogene serine/threonine-protein kinase Pim-1, STAUROSPORINE
著者Jacobs, M.D., Black, J., Futer, O., Swenson, L., Hare, B., Fleming, M., Saxena, K.
登録日2005-01-10
公開日2005-01-25
最終更新日2018-01-31
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Pim-1 ligand-bound structures reveal the mechanism of serine/threonine kinase inhibition by LY294002.
J.Biol.Chem., 280, 2005
1YI3
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CRYSTAL STRUCTURE OF PIM-1 BOUND TO LY294002
分子名称:Proto-oncogene serine/threonine-protein kinase Pim-1, 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE
著者Jacobs, M.D., Black, J., Futer, O., Swenson, L., Hare, B., Fleming, M., Saxena, K.
登録日2005-01-11
公開日2005-01-25
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Pim-1 ligand-bound structures reveal the mechanism of serine/threonine kinase inhibition by LY294002.
J.Biol.Chem., 280, 2005
1YI4
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STRUCTURE OF PIM-1 BOUND TO ADENOSINE
分子名称:Proto-oncogene serine/threonine-protein kinase Pim-1, ADENOSINE
著者Jacobs, M.D., Black, J., Futer, O., Swenson, L., Hare, B., Fleming, M., Saxena, K.
登録日2005-01-11
公開日2005-01-25
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Pim-1 ligand-bound structures reveal the mechanism of serine/threonine kinase inhibition by LY294002.
J.Biol.Chem., 280, 2005
2PL0
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LCK BOUND TO IMATINIB
分子名称:Proto-oncogene tyrosine-protein kinase LCK, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
著者Jacobs, M.D.
登録日2007-04-18
公開日2007-10-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Classifying protein kinase structures guides use of ligand-selectivity profiles to predict inactive conformations: Structure of lck/imatinib complex.
Proteins, 70, 2007
4YVE
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ROCK 1 BOUND TO METHOXYPHENYL THIAZOLE INHIBITOR
分子名称:Rho-associated protein kinase 1, 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
著者Jacobs, M.D.
登録日2015-03-19
公開日2015-06-10
最終更新日2018-07-18
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
5BUH
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INFLUENZA PB2 BOUND TO A HYDROXYMETHYL AZAINDOLE INHIBITOR
分子名称:Polymerase basic protein 2, N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
著者Jacobs, M.D.
登録日2015-06-03
公開日2016-06-08
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza.
ACS Med Chem Lett, 8, 2017
5F79
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INFLUENZA PB2 BOUND TO AN AZAINDOLE INHIBITOR
分子名称:Polymerase basic protein 2, N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
著者Jacobs, M.D.
登録日2015-12-07
公開日2016-12-07
最終更新日2017-03-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza.
ACS Med Chem Lett, 8, 2017
5JUN
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PB2 BOUND TO AN AZAINDOLE INHIBITOR
分子名称:Polymerase basic protein 2, (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
著者Jacobs, M.D.
登録日2016-05-10
公開日2017-05-17
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
5JUR
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PB2 BOUND TO AN AZAINDOLE INHIBITOR
分子名称:Polymerase basic protein 2, (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
著者Jacobs, M.D.
登録日2016-05-10
公開日2017-03-01
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
5KKS
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ROCK 1 BOUND TO AZAINDOLE THIAZOLE INHIBITOR
分子名称:Rho-associated protein kinase 1, 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
著者Jacobs, M.D.
登録日2016-06-22
公開日2017-06-28
最終更新日2018-07-11
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Bioorg.Med.Chem.Lett., 2018
5KKT
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ROCK 1 BOUND TO AZAINDOLE THIAZOLE PIPERAZINE INHIBITOR
分子名称:Rho-associated protein kinase 1, 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
著者Jacobs, M.D.
登録日2016-06-22
公開日2017-06-28
最終更新日2018-07-11
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Bioorg.Med.Chem.Lett., 2018
5UZJ
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CRYSTAL STRUCTURE OF ROCK1 BOUND TO AN AMINOPYRIDINE INHIBITOR
分子名称:Rho-associated protein kinase 1, N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
著者Jacobs, M.D.
登録日2017-02-26
公開日2018-03-07
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
5UZK
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CRYSTAL STRUCTURE OF PKA BOUND TO AN PYRROLO PYRIDINE INHIBITOR
分子名称:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
著者Jacobs, M.D., Brown, K.
登録日2017-02-26
公開日2018-03-07
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
6C1S
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PHOSPHOINOSITIDE 3-KINASE GAMMA BOUND TO AN PYRROLOPYRIDINONE INHIBITOR
分子名称:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile, SULFATE ION
著者Jacobs, M.D., Griffin, J.P.
登録日2018-01-05
公開日2018-06-27
最終更新日2018-07-11
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS).
J. Med. Chem., 61, 2018
4NCE
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INFLUENZA POLYMERASE BASIC PROTEIN 2 (PB2) BOUND TO 7-METHYL-GTP
分子名称:Polymerase basic protein 2, 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
著者Jacobs, M.D.
登録日2013-10-24
公開日2014-07-30
最終更新日2014-08-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
J.Med.Chem., 57, 2014
4NCM
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INFLUENZA POLYMERASE BASIC PROTEIN 2 (PB2) BOUND TO A SMALL-MOLECULE INHIBITOR
分子名称:Polymerase basic protein 2, N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
著者Jacobs, M.D.
登録日2013-10-24
公開日2014-07-30
最終更新日2014-08-27
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
J.Med.Chem., 57, 2014
4P1U
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INFLUENZA A (FLU) VIRUS POLYMERASE BASIC PROTEIN 2 (PB2) BOUND TO VX787, AN AZAINDOLE INHIBITOR
分子名称:Polymerase basic protein 2, (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
著者Jacobs, M.D.
登録日2014-02-27
公開日2014-07-30
最終更新日2014-10-01
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
J.Med.Chem., 57, 2014
4YVC
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ROCK 1 BOUND TO THIAZOLE INHIBITOR
分子名称:Rho-associated protein kinase 1, 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide
著者Jacobs, M.D.
登録日2015-03-19
公開日2015-06-10
最終更新日2015-07-08
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
5BML
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ROCK 1 BOUND TO A PYRIDINE THIAZOLE INHIBITOR
分子名称:Rho-associated protein kinase 1, N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide
著者Jacobs, M.D.
登録日2015-05-22
公開日2015-06-10
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
3BGP
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HUMAN PIM-1 COMPLEXED WITH A BENZOISOXAZOLE INHIBITOR VX1
分子名称:Proto-oncogene serine/threonine-protein kinase Pim-1, 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
著者Jacobs, M.D.
登録日2007-11-27
公開日2007-12-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Docking study yields four novel inhibitors of the protooncogene pim-1 kinase.
J.Med.Chem., 51, 2008
3BGQ
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HUMAN PIM-1 KINASE IN COMPLEX WITH AN TRIAZOLO PYRIDAZINE INHIBITOR VX2
分子名称:Proto-oncogene serine/threonine-protein kinase Pim-1, N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
著者Jacobs, M.D.
登録日2007-11-27
公開日2007-12-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Docking study yields four novel inhibitors of the protooncogene pim-1 kinase.
J.Med.Chem., 51, 2008
3BGZ
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HUMAN PIM-1 KINASE IN COMPLEX WITH DIPHENYL INDOLE INHIBITOR VX3
分子名称:Proto-oncogene serine/threonine-protein kinase Pim-1, 2,3-diphenyl-1H-indole-7-carboxylic acid
著者Jacobs, M.D.
登録日2007-11-27
公開日2007-12-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Docking study yields four novel inhibitors of the protooncogene pim-1 kinase.
J.Med.Chem., 51, 2008
3G9L
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JNK3 BOUND TO (Z)-1-((6-FLUORO-4H-BENZO[D][1,3]DIOXIN-8-YL)METHYL)-3-(HYDROXYIMINO)-4-STYRYLINDOLIN-2-ONE
分子名称:Mitogen-activated protein kinase 10, (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
著者Jacobs, M.D.
登録日2009-02-13
公開日2009-04-28
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3G9N
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JNK3 BOUND TO (Z)-1-((6-FLUORO-4H-BENZO[D][1,3]DIOXIN-8-YL)METHYL)-3-(HYDROXYIMINO)-4-PHENYLINDOLIN-2-ONE
分子名称:Mitogen-activated protein kinase 10, (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
著者Jacobs, M.D.
登録日2009-02-13
公開日2009-02-24
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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