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2P3G
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CRYSTAL STRUCTURE OF A PYRROLOPYRIDINE INHIBITOR BOUND TO MAPKAP KINASE-2
Descriptor:MAP kinase-activated protein kinase 2, 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2007-03-08
Release date:2007-06-12
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2).
J.Med.Chem., 50, 2007
3FYJ
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CRYSTAL STRUCTURE OF AN OPTIMZIED BENZOTHIOPHENE INHIBITOR BOUND TO MAPKAP KINASE-2 (MK-2)
Descriptor:MAP kinase-activated protein kinase 2, (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FYK
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CRYSTAL STRUCTURE OF A BENZTHIOPHENE LEAD BOUND TO MAPKAP KINASE-2 (MK-2)
Descriptor:MAP kinase-activated protein kinase 2, (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FZ1
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CRYSTAL STRUCTURE OF A BENZTHIOPHENE INHIBITOR BOUND TO HUMAN CYCLIN-DEPENDENT KINASE-2 (CDK-2)
Descriptor:Cell division protein kinase 2, (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-23
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3PDC
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CRYSTAL STRUCTURE OF HYDROLASE DOMAIN OF HUMAN SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH A BENZOXAZOLE INHIBITOR
Descriptor:Epoxide hydrolase 2, N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
Authors:Kurumbail, R.G., Williams, J.M.
Deposit date:2010-10-22
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of potent inhibitors of soluble epoxide hydrolase by combinatorial library design and structure-based virtual screening.
J.Med.Chem., 54, 2011
5K5N
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CRYSTAL STRUCTURE OF GSK-3BETA COMPLEXED WITH PF-04802367, A HIGHLY SELECTIVE BRAIN-PENETRANT KINASE INHIBITOR
Descriptor:Glycogen synthase kinase-3 beta, 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide, SULFATE ION
Authors:Kurumbail, R.G., Chang, J.S.
Deposit date:2016-05-23
Release date:2016-09-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging.
Angew.Chem.Int.Ed.Engl., 55, 2016
1PXX
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CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ...
Authors:Kiefer, J.R., Rowlinson, S.W., Prusakiewicz, J.J., Pawlitz, J.L., Kozak, K.R., Kalgutkar, A.S., Stallings, W.C., Marnett, L.J., Kurumbail, R.G.
Deposit date:2003-07-07
Release date:2003-09-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.
J.Biol.Chem., 278, 2003
1Z6J
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CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF FACTOR VIIA/TISSUE FACTOR/PYRAZINONE INHIBITOR
Descriptor:Coagulation factor VII, Tissue factor, CALCIUM ION, ...
Authors:Schweitzer, B.A., Neumann, W.L., Rahman, H.K., Kusturin, C.L., Sample, K.R., Poda, G.I., Kurumbail, R.G., Stevens, A.M., Stegeman, R.A., Stallings, W.C.
Deposit date:2005-03-22
Release date:2005-05-03
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Bioorg.Med.Chem.Lett., 15, 2005
1CVU
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CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor:PROSTAGLANDIN H2 SYNTHASE-2, PROTEIN (9-MER), N-ACETYL-D-GLUCOSAMINE, ...
Authors:Kiefer, J.R., Pawlitz, J.L., Moreland, K.T., Stegeman, R.A., Gierse, J.K., Stevens, A.M., Goodwin, D.C., Rowlinson, S.W., Marnett, L.J., Stallings, W.C., Kurumbail, R.G.
Deposit date:1999-08-24
Release date:2000-05-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
1DDX
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CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE
Descriptor:PROTEIN (PROSTAGLANDIN H2 SYNTHASE-2), N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ...
Authors:Kiefer, J.R., Pawlitz, J.L., Moreland, K.T., Stegeman, R.A., Gierse, J.K., Stevens, A.M., Goodwin, D.C., Rowlinson, S.W., Marnett, L.J., Stallings, W.C., Kurumbail, R.G.
Deposit date:1999-11-11
Release date:2000-05-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
1CMV
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HUMAN CYTOMEGALOVIRUS PROTEASE
Descriptor:HUMAN CYTOMEGALOVIRUS PROTEASE
Authors:Shieh, H.-S., Kurumbail, R.G., Stevens, A.M., Stegeman, R.A., Sturman, E.J., Pak, J.Y., Wittwer, A.J., Palmier, M.O., Wiegand, R.C., Holwerda, B.C., Stallings, W.C.
Deposit date:1996-08-26
Release date:1997-09-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Three-dimensional structure of human cytomegalovirus protease.
Nature, 383, 1996
3HL7
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH SD-0006
Descriptor:Mitogen-activated protein kinase 14, 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Kurumbail, R.G., Stegeman, R.A., Williams, J.M.
Deposit date:2009-05-26
Release date:2009-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
3HLL
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH PH-797804
Descriptor:Mitogen-activated protein kinase 14, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, ...
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-05-27
Release date:2009-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
3LN0
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STRUCTURE OF COMPOUND 5C-S BOUND AT THE ACTIVE SITE OF COX-2
Descriptor:Prostaglandin G/H synthase 2, PROTOPORPHYRIN IX CONTAINING FE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Kiefer, J.R., Kurumbail, R.G., Stallings, W.C., Pawlitz, J.L.
Deposit date:2010-02-01
Release date:2010-10-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
3LN1
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STRUCTURE OF CELECOXIB BOUND AT THE COX-2 ACTIVE SITE
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kiefer, J.R., Kurumbail, R.G., Stallings, W.C., Pawlitz, J.L.
Deposit date:2010-02-01
Release date:2010-10-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
4QFG
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STRUCTURE OF AMPK IN COMPLEX WITH STAUROSPORINE INHIBITOR AND IN THE ABSENCE OF A SYNTHETIC ACTIVATOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2014-05-20
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.46 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFR
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STRUCTURE OF AMPK IN COMPLEX WITH CL-A769662 ACTIVATOR AND STAUROSPORINE INHIBITOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2014-05-21
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.34 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFS
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STRUCTURE OF AMPK IN COMPLEX WITH BR2-A769662CORE ACTIVATOR AND STAUROSPORINE INHIBITOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2014-05-21
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.55 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4U8Z
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CRYSTAL STRUCTURE OF MST3 WITH A PYRROLOPYRIMIDINE INHIBITOR (PF-06447475)
Descriptor:Serine/threonine-protein kinase 24, MANGANESE (II) ION, 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Authors:Jasti, J., Song, X., Griffor, M., Kurumbail, R.G.
Deposit date:2014-08-05
Release date:2015-03-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
4W8D
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CRYSTAL STRUCTURE OF MST3 WITH A PYRROLOPYRIMIDINE INHIBITOR (PF-06454589).
Descriptor:Serine/threonine-protein kinase 24 36 kDa subunit, 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
Authors:Jasti, J., Song, X., Griffor, M., Kurumbail, R.G.
Deposit date:2014-08-24
Release date:2015-03-18
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
4W8E
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STRUCTURE OF MST3 WITH A PYRROLOPYRIMIDINE INHIBITOR (PF-06645342)
Descriptor:Serine/threonine-protein kinase 24 36 kDa subunit, 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Authors:Jasti, J., Song, X., Griffor, M., Kurumbail, R.G.
Deposit date:2014-08-24
Release date:2015-03-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
5KQ5
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AMPK BOUND TO ALLOSTERIC ACTIVATOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2016-07-05
Release date:2016-08-17
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.41 Å)
Cite:Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
J.Med.Chem., 59, 2016
5T5T
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AMPK BOUND TO ALLOSTERIC ACTIVATOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2016-08-31
Release date:2017-03-29
Last modified:2017-04-26
Method:X-RAY DIFFRACTION (3.46 Å)
Cite:Selective Activation of AMPK beta 1-Containing Isoforms Improves Kidney Function in a Rat Model of Diabetic Nephropathy.
J. Pharmacol. Exp. Ther., 361, 2017
5UFU
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STRUCTURE OF AMPK BOUND TO ACTIVATOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2017-01-05
Release date:2017-05-17
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:Activation of Skeletal Muscle AMPK Promotes Glucose Disposal and Glucose Lowering in Non-human Primates and Mice.
Cell Metab., 25, 2017
6E4T
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STRUCTURE OF AMPK BOUND TO ACTIVATOR
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Calabrese, M.F., Kurumbail, R.G.
Deposit date:2018-07-18
Release date:2018-08-08
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
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