Author results

1S9I
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 2 (MEK2)IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 2, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Ohren, J.F., Chen, H., Pavlovsky, A., Whitehead, C., Yan, C., McConnell, P., Delaney, A., Dudley, D.T., Sebolt-Leopold, J., Hasemann, C.A.
Deposit date:2004-02-04
Release date:2004-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Nat.Struct.Mol.Biol., 11, 2004
1S9J
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Ohren, J.F., Chen, H., Pavlovsky, A., Whitehead, C., Yan, C., McConnell, P., Delaney, A., Dudley, D.T., Sebolt-Leopold, J., Hasemann, C.A.
Deposit date:2004-02-04
Release date:2004-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Nat.Struct.Mol.Biol., 11, 2004
1U6R
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TRANSITION STATE ANALOG COMPLEX OF MUSCLE CREATINE KINASE (R134K) MUTANT
Descriptor:Creatine kinase, M chain, MAGNESIUM ION, ...
Authors:Ohren, J.F., Kundracik, M.L., Borders, C.L., Edmiston, P., Viola, R.E.
Deposit date:2004-07-30
Release date:2005-08-02
Last modified:2016-11-16
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural asymmetry and intersubunit communication in muscle creatine kinase
Acta Crystallogr.,Sect.D, 63, 2007
3EQB
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ohren, J.F., Pavlovsky, A., Zhang, E.
Deposit date:2008-09-30
Release date:2008-11-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).
Bioorg.Med.Chem.Lett., 18, 2008
3DY7
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Ohren, J.F., Pavlovsky, A., Zhang, E.
Deposit date:2008-07-25
Release date:2009-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
2P55
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE, ...
Authors:Ohren, J.F., Pavlovsky, A.G.
Deposit date:2007-03-14
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:4-anilino-5-carboxamido-2-pyridone derivatives as noncompetitive inhibitors of mitogen-activated protein kinase kinase.
J.Med.Chem., 50, 2007
2Q8S
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X-RAY CRYSTAL STRUCTURE OF THE NUCLEAR HORMONE RECEPTOR PPAR-GAMMA IN A COMPLEX WITH A PPAR GAMMA/ALPHA DUAL AGONIST
Descriptor:Peroxisome proliferator-activated receptor gamma, (2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID
Authors:Ohren, J.F.
Deposit date:2007-06-11
Release date:2008-10-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Effects of modifications of the linker in a series of phenylpropanoic acid derivatives: Synthesis, evaluation as PPARalpha/gamma dual agonists, and X-ray crystallographic studies.
Bioorg.Med.Chem., 16, 2008
3IA6
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X-RAY CRYSTAL STRUCTURE OF THE NUCLEAR HORMONE RECEPTOR PPAR-GAMMA IN A COMPLEX WITH A PPAR GAMMA/ALPHA DUAL AGONIST
Descriptor:Peroxisome proliferator-activated receptor gamma, (2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid
Authors:Ohren, J.F.
Deposit date:2009-07-13
Release date:2009-10-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Synthesis and evaluation of novel alpha-heteroaryl-phenylpropanoic acid derivatives as PPARalpha/gamma dual agonists.
Bioorg.Med.Chem., 17, 2009
3R8A
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X-RAY CRYSTAL STRUCTURE OF THE NUCLEAR HORMONE RECEPTOR PPAR-GAMMA IN A COMPLEX WITH A COMPOUND WITH DUAL PPAR GAMMA AGONISM AND ANGIOTENSIN II TYPE I RECEPTOR ANTAGONISM ACTIVITY
Descriptor:Peroxisome proliferator-activated receptor gamma, 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine
Authors:Ohren, J.F.
Deposit date:2011-03-23
Release date:2012-03-14
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Discovery of a Series of Imidazo[4,5-b]pyridines with Dual Activity at Angiotensin II Type 1 Receptor and Peroxisome Proliferator-Activated Receptor-gamma.
J.Med.Chem., 54, 2011
1YS4
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STRUCTURE OF ASPARTATE-SEMIALDEHYDE DEHYDROGENASE FROM METHANOCOCCUS JANNASCHII
Descriptor:Aspartate-semialdehyde dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, MALONIC ACID
Authors:Faehnle, C.R., Ohren, J.F., Viola, R.E.
Deposit date:2005-02-07
Release date:2005-11-01
Last modified:2015-04-29
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A New Branch in the Family: Structure of Aspartate-beta-semialdehyde Dehydrogenase from Methanococcus jannaschii
J.Mol.Biol., 353, 2005
2QZ9
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CRYSTAL STRUCTURE OF ASPARTATE SEMIALDEHYDE DEHYDROGENASE II FROM VIBRIO CHOLERAE
Descriptor:Aspartate-semialdehyde dehydrogenase
Authors:Viola, R.E., Liu, X., Ohren, J.F., Faehnle, C.R.
Deposit date:2007-08-16
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The structure of a redundant enzyme: a second isoform of aspartate beta-semialdehyde dehydrogenase in Vibrio cholerae.
Acta Crystallogr.,Sect.D, 64, 2008
2R00
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CRYSTAL STRUCTURE OF ASPARTATE SEMIALDEHYDE DEHYDROGENASE II COMPLEXED WITH ASA FROM VIBRIO CHOLERAE
Descriptor:Aspartate-semialdehyde dehydrogenase, 2,2'-oxydiacetic acid
Authors:Viola, R.E., Liu, X., Ohren, J.F., Faehnle, C.R.
Deposit date:2007-08-17
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:The structure of a redundant enzyme: a second isoform of aspartate beta-semialdehyde dehydrogenase in Vibrio cholerae.
Acta Crystallogr.,Sect.D, 64, 2008
2V0H
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CHARACTERIZATION OF SUBSTRATE BINDING AND CATALYSIS OF THE POTENTIAL ANTIBACTERIAL TARGET N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE (GLMU)
Descriptor:BIFUNCTIONAL PROTEIN GLMU, DI(HYDROXYETHYL)ETHER, SULFATE ION, ...
Authors:Mochalkin, I., Lightle, S., Ohren, J.F., Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0I
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CHARACTERIZATION OF SUBSTRATE BINDING AND CATALYSIS OF THE POTENTIAL ANTIBACTERIAL TARGET N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE (GLMU)
Descriptor:BIFUNCTIONAL PROTEIN GLMU, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, TETRAETHYLENE GLYCOL, ...
Authors:Mochalkin, I., Lightle, S., Ohren, J.F., Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0J
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CHARACTERIZATION OF SUBSTRATE BINDING AND CATALYSIS OF THE POTENTIAL ANTIBACTERIAL TARGET N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE (GLMU)
Descriptor:BIFUNCTIONAL PROTEIN GLMU, 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, ...
Authors:Mochalkin, I., Lightle, S., Ohren, J.F., Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0K
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CHARACTERIZATION OF SUBSTRATE BINDING AND CATALYSIS OF THE POTENTIAL ANTIBACTERIAL TARGET N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE (GLMU)
Descriptor:BIFUNCTIONAL PROTEIN GLMU, URIDINE-5'-DIPHOSPHATE, TETRAETHYLENE GLYCOL, ...
Authors:Mochalkin, I., Lightle, S., Ohren, J.F., Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0L
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CHARACTERIZATION OF SUBSTRATE BINDING AND CATALYSIS OF THE POTENTIAL ANTIBACTERIAL TARGET N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE (GLMU)
Descriptor:BIFUNCTIONAL PROTEIN GLMU, URIDINE, TETRAETHYLENE GLYCOL, ...
Authors:Mochalkin, I., Lightle, S., Ohren, J.F., Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2ABJ
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CRYSTAL STRUCTURE OF HUMAN BRANCHED CHAIN AMINO ACID TRANSAMINASE IN A COMPLEX WITH AN INHIBITOR, C16H10N2O4F3SCL, AND PYRIDOXAL 5' PHOSPHATE.
Descriptor:Branched-chain-amino-acid aminotransferase, cytosolic, N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE, ...
Authors:Ohren, J.F., Moreland, D.W., Rubin, J.R., Hu, H.L., McConnell, P.C., Mistry, A., Mueller, W.T., Scholten, J.D., Hasemann, C.H.
Deposit date:2005-07-15
Release date:2006-06-27
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases.
Bioorg.Med.Chem.Lett., 16, 2006
3QUP
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INHIBITOR BOUND STRUCTURE OF THE KINASE DOMAIN OF THE MURINE RECEPTOR TYROSINE KINASE TYRO3 (SKY)
Descriptor:Tyrosine-protein kinase receptor TYRO3, (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone
Authors:Ohren, J.F.
Deposit date:2011-02-24
Release date:2011-12-21
Last modified:2012-01-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Novel and selective spiroindoline-based inhibitors of sky kinase.
Bioorg.Med.Chem.Lett., 22, 2012
4FEQ
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INHIBITOR BOUND STRUCTURE OF THE KINASE DOMAIN OF THE MURINE RECEPTOR TYROSINE KINASE TYRO3 (SKY)
Descriptor:Tyrosine-protein kinase receptor TYRO3, 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide
Authors:Ohren, J.F., Powell, N.A., Kohrt, J.T., Perrin, L.A.
Deposit date:2012-05-30
Release date:2013-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.
Bioorg.Med.Chem.Lett., 23, 2013
4FF8
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INHIBITOR BOUND STRUCTURE OF THE KINASE DOMAIN OF THE MURINE RECEPTOR TYROSINE KINASE TYRO3 (SKY)
Descriptor:Tyrosine-protein kinase receptor TYRO3, 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
Authors:Ohren, J.F., Powell, N.A., Kohrt, J., Perrin, L.A.
Deposit date:2012-05-31
Release date:2013-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.
Bioorg.Med.Chem.Lett., 23, 2013
6C07
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CRYSTAL STRUCTURE OF S-ADENOSYLMETHIONINE SYNTHETASE (METK/MAT) FROM CRYPTOSPORIDIUM PARVUM
Descriptor:S-adenosylmethionine synthase, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Ohren, J.F., Viola, R.E.
Deposit date:2017-12-28
Release date:2019-01-16
Last modified:2019-04-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of a critical metabolic enzyme: S-adenosylmethionine synthetase from Cryptosporidium parvum.
Acta Crystallogr F Struct Biol Commun, 75, 2019
6MNY
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CRYSTAL STRUCTURE OF MOUSE BTK KINASE DOMAIN IN COMPLEX WITH COMPOUND 9A
Descriptor:Tyrosine-protein kinase, 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
Authors:Han, S., Caspers, N., Ohren, J.O.
Deposit date:2018-10-03
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.
ACS Med Chem Lett, 10, 2019
4HEE
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CRYSTAL STRUCTURE OF PPARGAMMA IN COMPLEX WITH COMPOUND 13
Descriptor:Peroxisome proliferator-activated receptor gamma, Nuclear receptor coactivator 1, 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
Authors:Han, S.
Deposit date:2012-10-03
Release date:2013-08-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-gamma
Bioorg.Med.Chem.Lett., 23, 2013
4M0Y
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 1 [4-(CARBAMOYLAMINO)-1-(NAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
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