4COX
| |
5COX
| |
6COX
| |
1CX2
| |
3PGH
| |
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
|
|
3PDC
| |
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
4HCT
| Crystal structure of ITK in complex with compound 52 | 分子名称: | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK | 著者 | Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G. | 登録日 | 2012-10-01 | 公開日 | 2012-11-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
|
|
3HP5
| Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound | 分子名称: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, Mitogen-activated protein kinase 14 | 著者 | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | 登録日 | 2009-06-03 | 公開日 | 2009-09-29 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase. Bioorg.Med.Chem.Lett., 19, 2009
|
|
3HP2
| Crystal Structure of Human p38alpha complexed with a pyridinone compound | 分子名称: | 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | 著者 | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Kurumbail, R.G. | 登録日 | 2009-06-03 | 公開日 | 2009-09-29 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase. Bioorg.Med.Chem.Lett., 19, 2009
|
|
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
|
|
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
|
|
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
|
|