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4PHU
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CRYSTAL STRUCTURE OF HUMAN GPR40 BOUND TO ALLOSTERIC AGONIST TAK-875
Descriptor:Free fatty acid receptor 1,Lysozyme, [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ...
Authors:Srivastava, A., Yano, J.K., Hirozane, Y., Kefala, G., Snell, G., Lane, W., Gruswitz, F., Ivetac, A., Aertgeerts, K., Nguyen, J., Jennings, A., Okada, K.
Deposit date:2014-05-07
Release date:2014-07-16
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.332 Å)
Cite:High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875.
Nature, 513, 2014
1XU7
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CRYSTAL STRUCTURE OF THE INTERFACE OPEN CONFORMATION OF TETRAMERIC 11B-HSD1
Descriptor:Corticosteroid 11-beta-dehydrogenase, isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Hosfield, D.J., Wu, Y., Skene, R.J., Hilger, M., Jennings, A., Snell, G.P., Aertgeerts, K.
Deposit date:2004-10-25
Release date:2004-11-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
1XU9
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CRYSTAL STRUCTURE OF THE INTERFACE CLOSED CONFORMATION OF 11B-HYDROXYSTEROID DEHYDROGENASE ISOZYME 1
Descriptor:Corticosteroid 11-beta-dehydrogenase, isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Hosfield, D.J., Wu, Y., Skene, R.J., Hilger, M., Jennings, A., Snell, G.P., Aertgeerts, K.
Deposit date:2004-10-25
Release date:2004-11-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
3G0B
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CRYSTAL STRUCTURE OF DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH TAK-322
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
Authors:Zhang, Z., Wallace, M.B., Feng, J., Stafford, J.A., Kaldor, S.W., Shi, L., Skene, R.J., Aertgeerts, K., Lee, B., Jennings, A., Xu, R., Kassel, D., Webb, D.R., Gwaltney, S.L.
Deposit date:2009-01-27
Release date:2010-02-16
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
3G0C
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CRYSTAL STRUCTURE OF DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A PYRIMIDINEDIONE INHIBITOR 1
Descriptor:Dipeptidyl peptidase 4, 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione, N-ACETYL-D-GLUCOSAMINE
Authors:Zhang, Z., Wallace, M.B., Feng, J., Stafford, J.A., Kaldor, S.W., Shi, L., Skene, R.J., Aertgeerts, K., Lee, B., Jennings, A., Xu, R., Kassel, D., Webb, D.R., Gwaltney, S.L.
Deposit date:2009-01-27
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
3G0D
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CRYSTAL STRUCTURE OF DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A PYRIMIDINEDIONE INHIBITOR 2
Descriptor:Dipeptidyl peptidase 4, 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, N-ACETYL-D-GLUCOSAMINE
Authors:Zhang, Z., Wallace, M.B., Feng, J., Stafford, J.A., Kaldor, S.W., Shi, L., Skene, R.J., Aertgeerts, K., Lee, B., Jennings, A., Xu, R., Kassel, D., Webb, D.R., Gwaltney, S.L.
Deposit date:2009-01-27
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
3G0G
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CRYSTAL STRUCTURE OF DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A PYRIMIDINONE INHIBITOR 3
Descriptor:Dipeptidyl peptidase 4, 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile, N-ACETYL-D-GLUCOSAMINE
Authors:Zhang, Z., Wallace, M.B., Feng, J., Stafford, J.A., Kaldor, S.W., Shi, L., Skene, R.J., Aertgeerts, K., Lee, B., Jennings, A., Xu, R., Kassel, D., Webb, D.R., Gwaltney, S.L.
Deposit date:2009-01-27
Release date:2010-02-16
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
5TR6
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DISCOVERY OF TAK-659, AN ORALLY AVAILABLE INVESTIGATIONAL INHIBITOR OF SPLEEN TYROSINE KINASE (SYK)
Descriptor:Tyrosine-protein kinase SYK, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, 1,2-ETHANEDIOL
Authors:Yano, J., Jennings, A., Lam, B., Hoffman, I.D.
Deposit date:2016-10-25
Release date:2016-11-30
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
5TT7
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DISCOVERY OF TAK-659, AN ORALLY AVAILABLE INVESTIGATIONAL INHIBITOR OF SPLEEN TYROSINE KINASE (SYK)
Descriptor:Tyrosine-protein kinase SYK, 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
Authors:Yano, J., Jennings, A., Lam, B., Hoffman, I.D.
Deposit date:2016-11-01
Release date:2016-11-30
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
5KBY
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CRYSTAL STRUCTURE OF DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH SYR-472
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile
Authors:Skene, R.J., Jennings, A.J.
Deposit date:2016-06-03
Release date:2016-07-13
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism.
Plos One, 11, 2016
3POZ
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EGFR KINASE DOMAIN COMPLEXED WITH TAK-285
Descriptor:Epidermal growth factor receptor, SULFATE ION, N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
Authors:Aertgeerts, K., Skene, R., Sogabe, S.
Deposit date:2010-11-23
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
3PP0
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CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF HUMAN HER2 (ERBB2).
Descriptor:Receptor tyrosine-protein kinase erbB-2, 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
Authors:Skene, R.J., Aertgeerts, K., Sogabe, S.
Deposit date:2010-11-23
Release date:2011-03-30
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
4L6S
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PARP COMPLEXED WITH BENZO[1,4]OXAZIN-3-ONE INHIBITOR
Descriptor:Poly [ADP-ribose] polymerase 1, (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
Authors:Dougan, D.R., Mol, C.D., Lawson, J.D.
Deposit date:2013-06-12
Release date:2013-08-07
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors
Bioorg.Med.Chem.Lett., 23, 2013
1Z68
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CRYSTAL STRUCTURE OF HUMAN FIBROBLAST ACTIVATION PROTEIN ALPHA
Descriptor:fibroblast activation protein, alpha subunit, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Aertgeerts, K., Levin, I., Shi, L., Prasad, G.S., Zhang, Y., Kraus, M.L., Salakian, S., Snell, G.P., Sridhar, V., Wijnands, R., Tennant, M.G.
Deposit date:2005-03-21
Release date:2005-04-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and kinetic analysis of the substrate specificity of human fibroblast activation protein alpha.
J.Biol.Chem., 280, 2005
4ISE
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HUMAN GLUCOKINASE IN COMPLEX WITH NOVEL ACTIVATOR (2S)-3-CYCLOHEXYL-2-(6-FLUORO-4-OXOQUINAZOLIN-3(4H)-YL)-N-(1,3-THIAZOL-2-YL)PROPANAMIDE
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide, ...
Authors:Hosfield, D., Skene, R.J.
Deposit date:2013-01-16
Release date:2013-03-20
Last modified:2013-04-03
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
4ISF
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HUMAN GLUCOKINASE IN COMPLEX WITH NOVEL ACTIVATOR (2S)-3-CYCLOHEXYL-2-(6-FLUORO-2,4-DIOXO-1,4-DIHYDROQUINAZOLIN-3(2H)-YL)-N-(1,3-THIAZOL-2-YL)PROPANAMIDE
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide, ...
Authors:Hosfield, D., Skene, R.J.
Deposit date:2013-01-16
Release date:2013-03-20
Last modified:2013-04-03
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
4ISG
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HUMAN GLUCOKINASE IN COMPLEX WITH NOVEL ACTIVATOR (2S)-3-CYCLOHEXYL-2-[4-(METHYLSULFONYL)-2-OXOPIPERAZIN-1-YL]-N-(1,3-THIAZOL-2-YL)PROPANAMIDE
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide, ...
Authors:Hosfield, D., Skene, R.J.
Deposit date:2013-01-16
Release date:2013-03-20
Last modified:2013-04-03
Method:X-RAY DIFFRACTION (2.645 Å)
Cite:Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
5INH
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CRYSTAL STRUCTURE OF AUTOTAXIN/ENPP2 WITH A COVALENT FRAGMENT
Descriptor:Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ZINC ION, CALCIUM ION, ...
Authors:Klein, M.G., Tjhen, R.
Deposit date:2016-03-07
Release date:2017-03-15
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Repurposing Suzuki Coupling Reagents as a Directed Fragment Library Targeting Serine Hydrolases and Related Enzymes.
J. Med. Chem., 60, 2017
5V4W
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HUMAN GLUCOKINASE IN COMPLEX WITH NOVEL INDAZOLE ACTIVATOR.
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide, ...
Authors:Skene, R.J., Hosfield, D.J.
Deposit date:2017-03-10
Release date:2017-05-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017
5V4X
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HUMAN GLUCOKINASE IN COMPLEX WITH NOVEL PYRAZOLE ACTIVATOR.
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide, ...
Authors:Skene, R.J., Hosfiled, D.J.
Deposit date:2017-03-10
Release date:2017-05-31
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017