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1NFI
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BU of 1nfi by Molmil
I-KAPPA-B-ALPHA/NF-KAPPA-B COMPLEX
Descriptor: I-KAPPA-B-ALPHA, NF-KAPPA-B P50, NF-KAPPA-B P65
Authors:Jacobs, M.D, Harrison, S.C.
Deposit date:1998-08-25
Release date:1998-11-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure of an IkappaBalpha/NF-kappaB complex.
Cell(Cambridge,Mass.), 95, 1998
1YI4
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BU of 1yi4 by Molmil
Structure of Pim-1 bound to adenosine
Descriptor: ADENOSINE, Proto-oncogene serine/threonine-protein kinase Pim-1
Authors:Jacobs, M.D, Black, J, Futer, O, Swenson, L, Hare, B, Fleming, M, Saxena, K.
Deposit date:2005-01-11
Release date:2005-01-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
Descriptor: 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE, Proto-oncogene serine/threonine-protein kinase Pim-1
Authors:Jacobs, M.D, Black, J, Futer, O, Swenson, L, Hare, B, Fleming, M, Saxena, K.
Deposit date:2005-01-11
Release date:2005-01-25
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Pim-1 ligand-bound structures reveal the mechanism of serine/threonine kinase inhibition by LY294002.
J.Biol.Chem., 280, 2005
1YHS
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BU of 1yhs by Molmil
Crystal structure of Pim-1 bound to staurosporine
Descriptor: Proto-oncogene serine/threonine-protein kinase Pim-1, STAUROSPORINE
Authors:Jacobs, M.D, Black, J, Futer, O, Swenson, L, Hare, B, Fleming, M, Saxena, K.
Deposit date:2005-01-10
Release date:2005-01-25
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite: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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BU of 2pl0 by Molmil
LCK bound to imatinib
Descriptor: 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
Authors:Jacobs, M.D.
Deposit date:2007-04-18
Release date:2007-10-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Classifying protein kinase structures guides use of ligand-selectivity profiles to predict inactive conformations: Structure of lck/imatinib complex.
Proteins, 70, 2007
5UZK
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BU of 5uzk by Molmil
Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor
Descriptor: 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
Authors:Jacobs, M.D, Brown, K.
Deposit date:2017-02-26
Release date:2018-03-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
Descriptor: N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2017-02-26
Release date:2018-03-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
5JUR
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BU of 5jur by Molmil
PB2 bound to an azaindole inhibitor
Descriptor: (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
Authors:Jacobs, M.D.
Deposit date:2016-05-10
Release date:2017-03-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
ACS Med Chem Lett, 8, 2017
4YVE
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BU of 4yve by Molmil
ROCK 1 bound to methoxyphenyl thiazole inhibitor
Descriptor: 2-(3-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2015-03-19
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.4 Å)
Cite: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
Descriptor: 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
Authors:Jacobs, M.D.
Deposit date:2015-06-03
Release date:2016-06-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite: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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BU of 5f79 by Molmil
Influenza PB2 bound to an azaindole inhibitor
Descriptor: 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
Authors:Jacobs, M.D.
Deposit date:2015-12-07
Release date:2016-12-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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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BU of 5jun by Molmil
PB2 bound to an azaindole inhibitor
Descriptor: (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
Authors:Jacobs, M.D.
Deposit date:2016-05-10
Release date:2017-05-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.69 Å)
Cite: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
Descriptor: 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
Authors:Jacobs, M.D.
Deposit date:2016-06-22
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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
Descriptor: 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
Authors:Jacobs, M.D.
Deposit date:2016-06-22
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Bioorg.Med.Chem.Lett., 2018
6C1S
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BU of 6c1s by Molmil
Phosphoinositide 3-Kinase gamma bound to an pyrrolopyridinone Inhibitor
Descriptor: 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
Authors:Jacobs, M.D, Griffin, J.P.
Deposit date:2018-01-05
Release date:2018-06-27
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.31 Å)
Cite: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
5BML
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BU of 5bml by Molmil
ROCK 1 bound to a pyridine thiazole inhibitor
Descriptor: N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2015-05-22
Release date:2015-06-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
4YVC
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BU of 4yvc by Molmil
ROCK 1 bound to thiazole inhibitor
Descriptor: 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide, Rho-associated protein kinase 1
Authors:Jacobs, M.D.
Deposit date:2015-03-19
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
3G9N
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BU of 3g9n by Molmil
JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-phenylindolin-2-one
Descriptor: (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime, Mitogen-activated protein kinase 10
Authors:Jacobs, M.D.
Deposit date:2009-02-13
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3G9L
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BU of 3g9l by Molmil
JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-styrylindolin-2-one
Descriptor: (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime, Mitogen-activated protein kinase 10
Authors:Jacobs, M.D.
Deposit date:2009-02-13
Release date:2009-04-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3I60
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BU of 3i60 by Molmil
Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
Descriptor: 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
3I5Z
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BU of 3i5z by Molmil
Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide, SULFATE ION
Authors:Jacobs, M.D, Xie, X.
Deposit date:2009-07-06
Release date:2010-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control.
J.Med.Chem., 52, 2009
4NCM
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BU of 4ncm by Molmil
Influenza polymerase basic protein 2 (PB2) bound to a small-molecule inhibitor
Descriptor: 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
Authors:Jacobs, M.D.
Deposit date:2013-10-24
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
J.Med.Chem., 57, 2014
4NCE
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BU of 4nce by Molmil
Influenza polymerase basic protein 2 (PB2) bound to 7-methyl-GTP
Descriptor: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid, Polymerase basic protein 2
Authors:Jacobs, M.D.
Deposit date:2013-10-24
Release date:2014-07-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
Descriptor: (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
Authors:Jacobs, M.D.
Deposit date:2014-02-27
Release date:2014-07-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
J.Med.Chem., 57, 2014
4YD0
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BU of 4yd0 by Molmil
Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor
Descriptor: 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
Authors:Jacobs, M.D.
Deposit date:2015-02-20
Release date:2015-04-15
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.62 Å)
Cite: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

 

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