Author results

5KHW
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CRYSTAL STRUCTURE OF JAK1 IN COMPLEX WITH ADP
Descriptor:Tyrosine-protein kinase JAK1, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:Han, S., Caspers, N.L.
Deposit date:2016-06-16
Release date:2016-11-09
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
5KHX
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CRYSTAL STRUCTURE OF JAK1 IN COMPLEX WITH PF-4950736
Descriptor:Tyrosine-protein kinase JAK1, ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
Authors:Han, S., Caspers, N.L.
Deposit date:2016-06-16
Release date:2016-11-09
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
3EZR
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CDK-2 WITH INDAZOLE INHIBITOR 17 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-10-23
Release date:2009-02-03
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
3EZV
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CDK-2 WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-10-23
Release date:2009-02-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
3F5X
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CDK-2-CYCLIN COMPLEX WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE
Descriptor:Cell division protein kinase 2, Cyclin-A2, GLYCEROL, ...
Authors:Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X.
Deposit date:2008-11-04
Release date:2009-02-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor.
Bioorg.Med.Chem.Lett., 19, 2009
4M0Y
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 1 [4-(CARBAMOYLAMINO)-1-(NAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Z
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 5 {4-(CARBAMOYLAMINO)-1-(7-METHOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE}
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M12
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 7 [4-(CARBAMOYLAMINO)-1-(7-ETHOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M13
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 8 [4-(CARBAMOYLAMINO)-1-(7-PROPOXYNAPHTHALEN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M14
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 9 [4-(CARBAMOYLAMINO)-1-[7-(PROPAN-2-YLOXY)NAPHTHALEN-1-YL]-1H-PYRAZOLE-3-CARBOXAMIDE]
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M15
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 9 [4-(CARBAMOYLAMINO)-1-[7-(PROPAN-2-YLOXY)NAPHTHALEN-1-YL]-1H-PYRAZOLE-3-CARBOXAMIDE] AND ADP
Descriptor:Tyrosine-protein kinase ITK/TSK, 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE
Authors:Han, S., Caspers, N.L.
Deposit date:2013-08-02
Release date:2014-04-02
Last modified:2014-06-04
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
3CCT
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CCW
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CCZ
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD0
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD5
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD7
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CDA
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CDB
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
4QFG
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STRUCTURE OF AMPK IN COMPLEX WITH STAUROSPORINE INHIBITOR AND IN THE ABSENCE OF A SYNTHETIC 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:2014-05-20
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.46 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFR
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STRUCTURE OF AMPK IN COMPLEX WITH CL-A769662 ACTIVATOR AND STAUROSPORINE INHIBITOR
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: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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STRUCTURE OF AMPK IN COMPLEX WITH BR2-A769662CORE ACTIVATOR AND STAUROSPORINE INHIBITOR
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: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
5KQ5
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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:2017-11-01
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