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PDB: 36 件
3BGZ
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BU of 3bgz by Molmil
Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3
分子名称: 2,3-diphenyl-1H-indole-7-carboxylic acid, Proto-oncogene serine/threonine-protein kinase Pim-1
著者Jacobs, M.D.
登録日2007-11-27
公開日2007-12-11
最終更新日2024-10-09
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
5UZK
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BU of 5uzk by Molmil
Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor
分子名称: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Jacobs, M.D, Brown, K.
登録日2017-02-26
公開日2018-03-07
最終更新日2023-10-04
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
5UZJ
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BU of 5uzj by Molmil
Crystal Structure of ROCK1 bound to an aminopyridine inhibitor
分子名称: N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide, Rho-associated protein kinase 1
著者Jacobs, M.D.
登録日2017-02-26
公開日2018-03-07
最終更新日2023-10-04
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
5JUN
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BU of 5jun by Molmil
PB2 bound to an azaindole inhibitor
分子名称: (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, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2016-05-10
公開日2017-05-17
最終更新日2023-09-27
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
5KKT
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BU of 5kkt by Molmil
ROCK 1 bound to azaindole thiazole piperazine inhibitor
分子名称: 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, Rho-associated protein kinase 1
著者Jacobs, M.D.
登録日2016-06-22
公開日2017-06-28
最終更新日2023-09-27
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
5KKS
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BU of 5kks by Molmil
ROCK 1 bound to azaindole thiazole inhibitor
分子名称: 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide, Rho-associated protein kinase 1
著者Jacobs, M.D.
登録日2016-06-22
公開日2017-06-28
最終更新日2023-09-27
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
5JUR
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BU of 5jur by Molmil
PB2 bound to an azaindole inhibitor
分子名称: (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, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2016-05-10
公開日2017-03-01
最終更新日2023-09-27
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
5F79
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BU of 5f79 by Molmil
Influenza PB2 bound to an azaindole inhibitor
分子名称: 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, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2015-12-07
公開日2016-12-07
最終更新日2023-09-27
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
4NCE
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BU of 4nce by Molmil
Influenza polymerase basic protein 2 (PB2) bound to 7-methyl-GTP
分子名称: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2013-10-24
公開日2014-07-30
最終更新日2023-09-20
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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BU of 4ncm by Molmil
Influenza polymerase basic protein 2 (PB2) bound to a small-molecule inhibitor
分子名称: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2013-10-24
公開日2014-07-30
最終更新日2023-09-20
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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BU of 4p1u by Molmil
Influenza A (flu) virus polymerase basic protein 2 (PB2) bound to VX787, an azaindole inhibitor
分子名称: (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, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2014-02-27
公開日2014-07-30
最終更新日2023-12-27
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
3BGQ
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BU of 3bgq by Molmil
Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2
分子名称: N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine, Proto-oncogene serine/threonine-protein kinase Pim-1
著者Jacobs, M.D.
登録日2007-11-27
公開日2007-12-11
最終更新日2024-10-30
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
3BGP
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BU of 3bgp by Molmil
Human Pim-1 complexed with a benzoisoxazole inhibitor VX1
分子名称: 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine, Proto-oncogene serine/threonine-protein kinase Pim-1
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
4YVE
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BU of 4yve by Molmil
ROCK 1 bound to methoxyphenyl thiazole inhibitor
分子名称: 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1
著者Jacobs, M.D.
登録日2015-03-19
公開日2015-06-10
最終更新日2023-09-27
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
6C1S
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BU of 6c1s by Molmil
Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor
分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, {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
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2023-10-04
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
4P8O
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BU of 4p8o by Molmil
S. aureus gyrase bound to an aminobenzimidazole urea inhibitor
分子名称: 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B
著者Jacobs, M.D.
登録日2014-03-31
公開日2014-10-29
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability.
J.Med.Chem., 57, 2014
4YVC
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BU of 4yvc by Molmil
ROCK 1 bound to thiazole inhibitor
分子名称: 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide, Rho-associated protein kinase 1
著者Jacobs, M.D.
登録日2015-03-19
公開日2015-06-10
最終更新日2023-09-27
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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BU of 5bml by Molmil
ROCK 1 bound to a pyridine thiazole inhibitor
分子名称: N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide, Rho-associated protein kinase 1
著者Jacobs, M.D.
登録日2015-05-22
公開日2015-06-10
最終更新日2024-03-06
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
5BUH
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BU of 5buh by Molmil
Influenza PB2 bound to a hydroxymethyl azaindole inhibitor
分子名称: 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, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2015-06-03
公開日2016-06-08
最終更新日2024-03-06
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
1YHS
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BU of 1yhs by Molmil
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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BU of 1yi3 by Molmil
Crystal Structure of Pim-1 bound to LY294002
分子名称: 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE, Proto-oncogene serine/threonine-protein kinase Pim-1
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2024-10-09
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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BU of 1yi4 by Molmil
Structure of Pim-1 bound to adenosine
分子名称: ADENOSINE, Proto-oncogene serine/threonine-protein kinase Pim-1
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2024-10-30
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
4YD0
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BU of 4yd0 by Molmil
Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor
分子名称: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2015-02-20
公開日2015-04-15
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
7KKE
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BU of 7kke by Molmil
Phosphoinositide 3-Kinase gamma bound to a thiazole inhibitor
分子名称: N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Jacobs, M.D, Griffith, J.P.
登録日2020-10-27
公開日2021-03-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Discovery of a Novel Series of Potent and Selective Alkynylthiazole-Derived PI3K gamma Inhibitors.
Acs Med.Chem.Lett., 12, 2021
2PL0
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BU of 2pl0 by Molmil
LCK bound to imatinib
分子名称: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK
著者Jacobs, M.D.
登録日2007-04-18
公開日2007-10-09
最終更新日2024-02-21
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

 

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