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2P3G
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BU of 2p3g by Molmil
Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2
Descriptor: 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2007-03-08
Release date:2007-06-12
Last modified:2024-02-21
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
5K5N
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BU of 5k5n by Molmil
Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor
Descriptor: 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide, Glycogen synthase kinase-3 beta, 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
3PDC
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BU of 3pdc by Molmil
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:2023-09-06
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
3FYK
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BU of 3fyk by Molmil
Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2)
Descriptor: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2023-09-06
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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BU of 3fz1 by Molmil
Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2)
Descriptor: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, Cell division protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-23
Release date:2009-04-07
Last modified:2023-09-06
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
3FYJ
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BU of 3fyj by Molmil
Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2)
Descriptor: (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, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2023-09-06
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
4W8E
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BU of 4w8e by Molmil
Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342)
Descriptor: 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit
Authors:Jasti, J, Song, X, Griffor, M, Kurumbail, R.G.
Deposit date:2014-08-24
Release date:2015-03-18
Last modified:2023-12-27
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
1Z6J
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BU of 1z6j by Molmil
Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor
Descriptor: 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE, CALCIUM ION, Coagulation factor VII, ...
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
1PXX
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BU of 1pxx by Molmil
CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor: 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
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:2020-07-29
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
1CVU
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BU of 1cvu by Molmil
CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ARACHIDONIC ACID, ...
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:2021-11-03
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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BU of 1ddx by Molmil
CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID, ...
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:2020-07-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
4QFR
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BU of 4qfr by Molmil
Structure of AMPK in complex with Cl-A769662 activator and STAUROSPORINE inhibitor
Descriptor: 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-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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BU of 4qfs by Molmil
Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor
Descriptor: 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-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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BU of 4u8z by Molmil
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475)
Descriptor: 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, MANGANESE (II) ION, Serine/threonine-protein kinase 24
Authors:Jasti, J, Song, X, Griffor, M, Kurumbail, R.G.
Deposit date:2014-08-05
Release date:2015-03-18
Last modified:2023-09-27
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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BU of 4w8d by Molmil
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589).
Descriptor: 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit
Authors:Jasti, J, Song, X, Griffor, M, Kurumbail, R.G.
Deposit date:2014-08-24
Release date:2015-03-18
Last modified:2023-12-27
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
5KQ5
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BU of 5kq5 by Molmil
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:2023-10-04
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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BU of 5t5t by Molmil
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:2023-10-04
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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BU of 5ufu by Molmil
Structure of AMPK bound to activator
Descriptor: 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-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
1CMV
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BU of 1cmv by Molmil
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:2024-02-07
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Three-dimensional structure of human cytomegalovirus protease.
Nature, 383, 1996
3LN1
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BU of 3ln1 by Molmil
Structure of celecoxib bound at the COX-2 active site
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, ...
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:2020-07-29
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
3HL7
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BU of 3hl7 by Molmil
Crystal Structure of Human p38alpha complexed with SD-0006
Descriptor: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol, Mitogen-activated protein kinase 14
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:2024-02-21
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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BU of 3hll by Molmil
Crystal Structure of Human p38alpha complexed with PH-797804
Descriptor: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, HYPOPHOSPHITE, ...
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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BU of 3ln0 by Molmil
Structure of compound 5c-S bound at the active site of COX-2
Descriptor: (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
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:2020-07-29
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
6E4T
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BU of 6e4t by Molmil
Structure of AMPK bound to activator
Descriptor: 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-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
6E4U
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BU of 6e4u by Molmil
Structure of AMPK bound to activator
Descriptor: 1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-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 (3.27 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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