Author results

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
4DLI
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HUMAN P38 MAP KINASE IN COMPLEX WITH RL87
Descriptor:Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
Authors:Gruetter, C., Getlik, M., Simard, J.R., Rauh, D.
Deposit date:2012-02-06
Release date:2013-01-23
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase.
Plos One, 7, 2012
5EAM
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CRYSTAL STRUCTURE OF HUMAN WDR5 IN COMPLEX WITH COMPOUND 9O
Descriptor:WD repeat-containing protein 5, ~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide, 1,2-ETHANEDIOL, ...
Authors:DONG, A., DOMBROVSKI, L., SMIL, D., GETLIK, M., BOLSHAN, Y., WALKER, J.R., SENISTERRA, G., PODA, G., AL-AWAR, R., SCHAPIRA, M., VEDADI, M., Bountra, C., Edwards, A.M., Arrowsmith, C.H., BROWN, P.J., WU, H., Structural Genomics Consortium (SGC)
Deposit date:2015-10-16
Release date:2015-11-04
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
5EAP
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CRYSTAL STRUCTURE OF HUMAN WDR5 IN COMPLEX WITH COMPOUND 9E
Descriptor:WD repeat-containing protein 5, N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide, GLYCEROL, ...
Authors:DONG, A., DOMBROVSKI, L., SMIL, D., GETLIK, M., BOLSHAN, Y., WALKER, J.R., SENISTERRA, G., PODA, G., AL-AWAR, R., SCHAPIRA, M., VEDADI, M., Bountra, C., Edwards, A.M., Arrowsmith, C.H., BROWN, P.J., WU, H., Structural Genomics Consortium (SGC)
Deposit date:2015-10-16
Release date:2015-11-04
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
5EAR
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CRYSTAL STRUCTURE OF HUMAN WDR5 IN COMPLEX WITH COMPOUND 9D
Descriptor:WD repeat-containing protein 5, N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide, 1,2-ETHANEDIOL, ...
Authors:DONG, A., DOMBROVSKI, L., SMIL, D., GETLIK, M., BOLSHAN, Y., WALKER, J.R., SENISTERRA, G., PODA, G., AL-AWAR, R., SCHAPIRA, M., VEDADI, M., Bountra, C., Edwards, A.M., Arrowsmith, C.H., BROWN, P.J., WU, H., Structural Genomics Consortium (SGC)
Deposit date:2015-10-16
Release date:2015-11-04
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
J. Med. Chem., 59, 2016
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
4QL1
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CRYSTAL STRUCTURE OF HUMAN WDR5 IN COMPLEX WITH COMPOUND OICR-9429
Descriptor:WD repeat-containing protein 5, N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide, UNKNOWN ATOM OR ION, ...
Authors:Dong, A., Dombrovski, L., Walker, J.R., Getlik, M., Kuznetsova, E., Smil, D., Barsyte, D., Li, F., Poda, G., Senisterra, G., Marcellus, R., Al-Awar, R., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Brown, P.J., Schapira, M., Vedadi, M., Wu, H., Structural Genomics Consortium (SGC)
Deposit date:2014-06-10
Release date:2014-12-17
Last modified:2016-02-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Pharmacological targeting of the Wdr5-MLL interaction in C/EBP alpha N-terminal leukemia.
Nat.Chem.Biol., 11, 2015
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
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
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
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
4IA9
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CRYSTAL STRUCTURE OF HUMAN WD REPEAT DOMAIN 5 IN COMPLEX WITH 2-CHLORO-4-FLUORO-3-METHYL-N-[2-(4-METHYLPIPERAZIN-1-YL)-5-NITROPHENYL]BENZAMIDE
Descriptor:WD repeat-containing protein 5, 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, 1,2-ETHANEDIOL, ...
Authors:Dong, A., Dombrovski, L., Bolshan, Y., Getlik, M., Tempel, W., Kuznetsova, E., Wasney, G.A., Hajian, T., Poda, G., Nguyen, K.T., Schapira, M., Brown, P.J., Al-awar, R., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Smil, D., Vedadi, M., Wu, H., Structural Genomics Consortium (SGC)
Deposit date:2012-12-06
Release date:2012-12-26
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction.
ACS Med Chem Lett, 4, 2013
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