Author results

1CX2
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-17
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3HP2
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIDINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 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:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3HP5
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIMIDOPYRIDAZINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, 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:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3PGH
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3T9T
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CRYSTAL STRUCTURE OF BTK MUTANT (F435T,K596R) COMPLEXED WITH IMIDAZO[1,5-A]QUINOXALINE
Descriptor:Tyrosine-protein kinase ITK/TSK, (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL
Authors:Han, S., Caspers, N.
Deposit date:2011-08-03
Release date:2011-10-12
Last modified:2011-10-26
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21, 2011
3TUB
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH 1-(5-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PYRIDIN-2-YL)-3-((1R,2S)-2-PHENYLCYCLOPROPYL)UREA
Descriptor:Tyrosine-protein kinase SYK, 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
Authors:Han, S.
Deposit date:2011-09-16
Release date:2012-08-29
Last modified:2012-10-17
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
3TUC
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH 1-BENZYL-N-(5-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PYRIDIN-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase SYK, 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
Authors:Lovering, F., McDonald, J., Whitlock, G., Glossop, P., Phillips, C., Sabnis, Y., Ryan, M., Fitz, L., Lee, J., Chang, J.S., Han, S., Kurumbail, R., Thorarenson, A.
Deposit date:2011-09-16
Release date:2012-08-29
Last modified:2012-10-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
3TUD
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH N-(4-METHYL-3-(8-METHYL-7-OXO-2-(PHENYLAMINO)-7,8-DIHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL)PHENYL)-3-(TRIFLUOROMETHYL)BENZAMIDE
Descriptor:Tyrosine-protein kinase SYK, N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
Authors:Lovering, F., McDonald, J., Whitlock, G., Glossop, P., Phillips, C., Sabnis, Y., Ryan, M., Fitz, L., Lee, J., Chang, J.S., Han, S., Kurumbail, R., Thorarenson, A.
Deposit date:2011-09-16
Release date:2012-08-29
Last modified:2012-10-17
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
4COX
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
4HCT
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 52
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
Authors: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.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCU
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CRYSTAL STRUCTURE OF ITK IN COMPLEXT WITH COMPOUND 40
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCV
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 53
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
5COX
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UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2)
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
5JFS
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-00593174
Descriptor:High affinity nerve growth factor receptor, N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
Authors:Jayasankar, J., Brown, D., Skerratt, S., Kurumbail, R.
Deposit date:2016-04-19
Release date:2017-03-01
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
5JFV
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-05206283
Descriptor:High affinity nerve growth factor receptor, N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
Authors:Jayasankar, J., Kurumbail, R., Brown, D., Skerratt, S.
Deposit date:2016-04-19
Release date:2017-03-01
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
5JFW
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-05247452
Descriptor:High affinity nerve growth factor receptor, 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
Authors:Jayasankar, J., Kurumbail, R., Skerratt, S., Brown, D.
Deposit date:2016-04-19
Release date:2017-03-01
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
5JFX
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CRYSTAL STRUCTURE OF TRKA IN COMPLEX WITH PF-06273340
Descriptor:High affinity nerve growth factor receptor, N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
Authors:Jayasankar, J., Kurumbail, R., Skerratt, S., Brown, D.
Deposit date:2016-04-19
Release date:2017-03-01
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.
J. Med. Chem., 59, 2016
5VIL
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 6)
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide, DIMETHYL SULFOXIDE
Authors:Jasti, J., Chang, J., Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
5VIO
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 13)
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
Authors:Jasti, J., Chang, J., Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
6COX
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996