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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
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
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
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:2024-04-03
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:2024-04-03
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
3FC1
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BU of 3fc1 by Molmil
Crystal structure of p38 kinase bound to pyrimido-pyridazinone inhibitor
Descriptor: 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, CHLORIDE ION, Mitogen-activated protein kinase 14
Authors:Jacobs, M.D, Bellon, S.
Deposit date:2008-11-20
Release date:2008-12-09
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Evaluating the molecular mechanics poisson-boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase.
J.Med.Chem., 48, 2005
5HVU
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BU of 5hvu by Molmil
Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor
Descriptor: 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide, Rho-associated protein kinase 1
Authors:Jacobs, M.J.
Deposit date:2016-01-28
Release date:2017-02-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:ROCK inhibitors 2. Improving potency, selectivity and solubility through the application of rationally designed solubilizing groups.
Bioorg. Med. Chem. Lett., 2018
3G90
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BU of 3g90 by Molmil
JNK-3 bound to (Z)-5-fluoro-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)indolin-2-one
Descriptor: (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime, Mitogen-activated protein kinase 10
Authors:Xie, X, Jacobs, M.D.
Deposit date:2009-02-12
Release date:2009-02-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
2OJG
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BU of 2ojg by Molmil
Crystal structure of ERK2 in complex with N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE, SULFATE ION
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OJI
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BU of 2oji by Molmil
Crystal structure of ERK2 in complex with N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 1, N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE, SULFATE ION
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OK1
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BU of 2ok1 by Molmil
Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: Mitogen-activated protein kinase 10, N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-15
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
2OJJ
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BU of 2ojj by Molmil
Crystal structure of ERK2 in complex with (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
Descriptor: (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Xie, X, Jacobs, M.D.
Deposit date:2007-01-12
Release date:2007-02-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
J.Med.Chem., 50, 2007
1KAB
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BU of 1kab by Molmil
STRESS AND STRAIN IN STAPHYLOCOCCAL NUCLEASE
Descriptor: STAPHYLOCOCCAL NUCLEASE
Authors:Hodel, A, Fox, R.O.
Deposit date:1992-12-18
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Stress and strain in staphylococcal nuclease.
Protein Sci., 2, 1993
1KAA
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BU of 1kaa by Molmil
STRESS AND STRAIN IN STAPHYLOCOCCAL NUCLEASE
Descriptor: STAPHYLOCOCCAL NUCLEASE
Authors:Hodel, A, Fox, R.O.
Deposit date:1992-12-18
Release date:1994-01-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Stress and strain in staphylococcal nuclease.
Protein Sci., 2, 1993
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