Author results

3F3T
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KINASE DOMAIN OF CSRC IN COMPLEX WITH INHIBITOR RL38 (TYPE III)
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
Authors:Gruetter, C., Klueter, S., Getlik, M., Rauh, D.
Deposit date:2008-10-31
Release date:2009-03-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A new screening assay for allosteric inhibitors of cSrc
Nat.Chem.Biol., 5, 2009
3F3U
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KINASE DOMAIN OF CSRC IN COMPLEX WITH INHIBITOR RL37 (TYPE III)
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
Authors:Gruetter, C., Klueter, S., Getlik, M., Rauh, D.
Deposit date:2008-10-31
Release date:2009-03-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A new screening assay for allosteric inhibitors of cSrc
Nat.Chem.Biol., 5, 2009
3F3V
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KINASE DOMAIN OF CSRC IN COMPLEX WITH INHIBITOR RL45 (TYPE II)
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
Authors:Grutter, C., Kluter, S., Getlik, M., Rauh, D.
Deposit date:2008-10-31
Release date:2009-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
3F3W
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DRUG RESISTANT CSRC KINASE DOMAIN IN COMPLEX WITH INHIBITOR RL45 (TYPE II)
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
Authors:Grutter, C., Kluter, S., Getlik, M., Rauh, D.
Deposit date:2008-10-31
Release date:2009-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
3G5D
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KINASE DOMAIN OF CSRC IN COMPLEX WITH DASATINIB
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, GLYCEROL
Authors:Grutter, C., Kluter, S., Rauh, D.
Deposit date:2009-02-05
Release date:2009-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
3GCP
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HUMAN P38 MAP KINASE IN COMPLEX WITH SB203580
Descriptor:Mitogen-activated protein kinase 14, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Rauh, D.
Deposit date:2009-02-22
Release date:2009-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
3GCQ
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL45
Descriptor:Mitogen-activated protein kinase 14, 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-02-22
Release date:2009-06-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
3GCS
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HUMAN P38 MAP KINASE IN COMPLEX WITH SORAFENIB
Descriptor:Mitogen-activated protein kinase 14, 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Rauh, D.
Deposit date:2009-02-22
Release date:2009-06-09
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
3GCU
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL48
Descriptor:Mitogen-activated protein kinase 14, 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, B-OCTYLGLUCOSIDE, ...
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-02-22
Release date:2009-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
3GCV
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL62
Descriptor:Mitogen-activated protein kinase 14, 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-02-22
Release date:2009-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
3HUB
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HUMAN P38 MAP KINASE IN COMPLEX WITH SCIOS-469
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
Authors:Gruetter, C., Simard, J.R., Rauh, D.
Deposit date:2009-06-13
Release date:2010-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
3HUC
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL40
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, ...
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-06-13
Release date:2010-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
3HV3
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL49
Descriptor:Mitogen-activated protein kinase 14, 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, B-OCTYLGLUCOSIDE, ...
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-06-15
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
3HV4
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL51
Descriptor:Mitogen-activated protein kinase 14, 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, B-OCTYLGLUCOSIDE, ...
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-06-15
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
3HV5
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL24
Descriptor:Mitogen-activated protein kinase 14, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea, B-OCTYLGLUCOSIDE, ...
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-06-15
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
3HV6
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL39
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-06-15
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
3HV7
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL38
Descriptor:Mitogen-activated protein kinase 14, 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2009-06-15
Release date:2009-11-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
3L8S
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HUMAN P38 MAP KINASE IN COMPLEX WITH CP-547632
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide
Authors:Gruetter, C., Simard, J.R., Rauh, D.
Deposit date:2010-01-03
Release date:2010-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
3LFA
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HUMAN P38 MAP KINASE IN COMPLEX WITH DASATINIB
Descriptor:Mitogen-activated protein kinase 14, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2010-01-16
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
3LFB
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL98
Descriptor:Mitogen-activated protein kinase 14, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2010-01-16
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
3LFC
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL99
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic acid
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2010-01-16
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
3LFD
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL113
Descriptor:Mitogen-activated protein kinase 14, 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, B-OCTYLGLUCOSIDE
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2010-01-16
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
3LFE
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL116
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2010-01-16
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
3LFF
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL166
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1H-pyrazol-1-yl}phenyl)acetic acid
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2010-01-16
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
3PG3
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL182
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
Authors:Gruetter, C., Simard, J.R., Getlik, M., Rauh, D.
Deposit date:2010-10-29
Release date:2011-11-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design and synthesis of cell active N-pyrazole, N-thiazole urea inhibitors of the MAP kinase p38alpha
To be Published
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