2P3G
 
 | | Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2 | | 分子名称: | 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 | | 著者 | Kurumbail, R.G, Caspers, N. | | 登録日 | 2007-03-08 | | 公開日 | 2007-06-12 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3.8 Å) | | 主引用文献 | Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2).
J.Med.Chem., 50, 2007
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3PDC
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3FYK
 | | Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2) | | 分子名称: | (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 | | 著者 | Kurumbail, R.G, Caspers, N. | | 登録日 | 2009-01-22 | | 公開日 | 2009-04-07 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
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3FZ1
 | | Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2) | | 分子名称: | (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 | | 著者 | Kurumbail, R.G, Caspers, N. | | 登録日 | 2009-01-23 | | 公開日 | 2009-04-07 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
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3FYJ
 | | Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2) | | 分子名称: | (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 | | 著者 | Kurumbail, R.G, Caspers, N. | | 登録日 | 2009-01-22 | | 公開日 | 2009-04-07 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (3.8 Å) | | 主引用文献 | Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
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5K5N
 | | Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor | | 分子名称: | 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 | | 著者 | Kurumbail, R.G, Chang, J.S. | | 登録日 | 2016-05-23 | | 公開日 | 2016-09-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 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
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4W8E
 | | Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | | 分子名称: | 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 | | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | 登録日 | 2014-08-24 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | 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
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5T5T
 | | AMPK bound to allosteric activator | | 分子名称: | 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, ... | | 著者 | Calabrese, M.F, Kurumbail, R.G. | | 登録日 | 2016-08-31 | | 公開日 | 2017-03-29 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.46 Å) | | 主引用文献 | Selective Activation of AMPK beta 1-Containing Isoforms Improves Kidney Function in a Rat Model of Diabetic Nephropathy.
J. Pharmacol. Exp. Ther., 361, 2017
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1Z6J
 | | Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor | | 分子名称: | 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, ... | | 著者 | 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. | | 登録日 | 2005-03-22 | | 公開日 | 2005-05-03 | | 最終更新日 | 2019-07-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Bioorg.Med.Chem.Lett., 15, 2005
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1PXX
 | | CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | | 分子名称: | 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, ... | | 著者 | 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. | | 登録日 | 2003-07-07 | | 公開日 | 2003-09-09 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.
J.Biol.Chem., 278, 2003
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1CVU
 | | CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | | 分子名称: | 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, ... | | 著者 | 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. | | 登録日 | 1999-08-24 | | 公開日 | 2000-05-16 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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1DDX
 | | CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE | | 分子名称: | 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, ... | | 著者 | 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. | | 登録日 | 1999-11-11 | | 公開日 | 2000-05-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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4U8Z
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475) | | 分子名称: | 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, MANGANESE (II) ION, Serine/threonine-protein kinase 24 | | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | 登録日 | 2014-08-05 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | 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
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4W8D
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | | 分子名称: | 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 | | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | 登録日 | 2014-08-24 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | 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
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1CMV
 | | HUMAN CYTOMEGALOVIRUS PROTEASE | | 分子名称: | HUMAN CYTOMEGALOVIRUS PROTEASE | | 著者 | 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. | | 登録日 | 1996-08-26 | | 公開日 | 1997-09-04 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Three-dimensional structure of human cytomegalovirus protease.
Nature, 383, 1996
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5UFU
 | | Structure of AMPK bound to activator | | 分子名称: | 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, ... | | 著者 | Calabrese, M.F, Kurumbail, R.G. | | 登録日 | 2017-01-05 | | 公開日 | 2017-05-17 | | 実験手法 | X-RAY DIFFRACTION (3.45 Å) | | 主引用文献 | Activation of Skeletal Muscle AMPK Promotes Glucose Disposal and Glucose Lowering in Non-human Primates and Mice.
Cell Metab., 25, 2017
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6E4T
 | | Structure of AMPK bound to activator | | 分子名称: | 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, ... | | 著者 | Calabrese, M.F, Kurumbail, R.G. | | 登録日 | 2018-07-18 | | 公開日 | 2018-08-08 | | 最終更新日 | 2018-09-05 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | 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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6E4U
 | | Structure of AMPK bound to activator | | 分子名称: | 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, ... | | 著者 | Calabrese, M.F, Kurumbail, R.G. | | 登録日 | 2018-07-18 | | 公開日 | 2018-08-08 | | 最終更新日 | 2018-09-05 | | 実験手法 | X-RAY DIFFRACTION (3.27 Å) | | 主引用文献 | 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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6E4W
 | | Structure of AMPK bound to activator | | 分子名称: | 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]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, ... | | 著者 | Calabrese, M.F, Kurumbail, R.G. | | 登録日 | 2018-07-18 | | 公開日 | 2018-08-08 | | 最終更新日 | 2018-09-05 | | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | | 主引用文献 | 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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3HL7
 | | Crystal Structure of Human p38alpha complexed with SD-0006 | | 分子名称: | 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 | | 著者 | Shieh, H.-S, Kurumbail, R.G, Stegeman, R.A, Williams, J.M. | | 登録日 | 2009-05-26 | | 公開日 | 2009-07-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
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3HLL
 | | Crystal Structure of Human p38alpha complexed with PH-797804 | | 分子名称: | 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, ... | | 著者 | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | | 登録日 | 2009-05-27 | | 公開日 | 2009-07-14 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
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3LN0
 | | Structure of compound 5c-S bound at the active site of COX-2 | | 分子名称: | (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, ... | | 著者 | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | | 登録日 | 2010-02-01 | | 公開日 | 2010-10-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 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
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3LN1
 | | Structure of celecoxib bound at the COX-2 active site | | 分子名称: | 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, ... | | 著者 | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | | 登録日 | 2010-02-01 | | 公開日 | 2010-10-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 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
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5KQ5
 | | AMPK bound to allosteric activator | | 分子名称: | 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, ... | | 著者 | Calabrese, M.F, Kurumbail, R.G. | | 登録日 | 2016-07-05 | | 公開日 | 2016-08-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.41 Å) | | 主引用文献 | 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
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4QFG
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