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5OVD
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN NEW CRYSTAL FORM
Descriptor:Son of sevenless homolog 1, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVE
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 1
Descriptor:Son of sevenless homolog 1, 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVF
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 17
Descriptor:Son of sevenless homolog 1, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVG
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 18
Descriptor:Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVH
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND 21
Descriptor:Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVI
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH SMALL MOLECULE INHIBITOR BAY-293 (COMPOUND 23)
Descriptor:Son of sevenless homolog 1, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, 1,2-ETHANEDIOL
Authors:Hillig, R.C., Sautier, B., Schroeder, J., Moosmayer, D., Hilpmann, A., Stegmann, C.M., Briem, H., Boemer, U., Weiske, J., Badock, V., Petersen, K., Kahmann, J., Wegener, D., Bohnke, N., Eis, K., Graham, K., Wortmann, L., von Nussbaum, F., Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EIE
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS2 (REM-CDC25), WITH SURFACE MUTATIONS
Descriptor:Son of sevenless homolog 2
Authors:Hillig, R.C., Moosmayer, D., Mastouri, J.
Deposit date:2017-09-19
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPL
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C)
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPM
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RAS GUANINE NUCLEOTIDE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F1
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPN
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F2
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPO
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPP
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4
Descriptor:GTPase KRas, Son of sevenless homolog 1, GLYCEROL, ...
Authors:Hillig, R.C., Moosmayer, D., Hilpmann, A., Bader, B., Schroeder, J., Wortmann, L., Sautier, B., Kahmann, J., Wegener, D., Briem, H., Petersen, K., Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5LGE
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CRYSTAL STRUCTURE OF HUMAN IDH1 MUTANT (R132H) IN COMPLEX WITH NADP+ AND AN INHIBITOR RELATED TO BAY 1436032
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1,2-ETHANEDIOL, ...
Authors:Hillig, R.C., Hars, U., Korndoerfer, I.P.
Deposit date:2016-07-07
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Pan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo.
Acta Neuropathol., 133, 2017
5ARF
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SMYD2 IN COMPLEX WITH SMALL MOLECULE INHIBITOR COMPOUND-2
Descriptor:N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ...
Authors:Hillig, R.C., Badock, V., Barak, N., Stellfeld, T., Eggert, E., ter Laak, A., Weiske, J., Christ, C.D., Koehr, S., Stoeckigt, D., Mowat, J., Mueller, T., Fernandez-Montalvan, A.E., Hartung, I.V., Stresemann, C., Brumby, T., Weinmann, H.
Deposit date:2015-09-24
Release date:2016-04-27
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
5ARG
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SMYD2 IN COMPLEX WITH SGC PROBE BAY-598
Descriptor:N-LYSINE METHYLTRANSFERASE SMYD2, ZINC ION, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ...
Authors:Hillig, R.C., Badock, V., Barak, N., Stellfeld, T., Eggert, E., ter Laak, A., Weiske, J., Christ, C.D., Koehr, S., Stoeckigt, D., Mowat, J., Mueller, T., Fernandez-Montalvan, A.E., Hartung, I.V., Stresemann, C., Brumby, T., Weinmann, H.
Deposit date:2015-09-24
Release date:2016-04-27
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
5EQG
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MFS TRANSPORTER IN COMPLEX WITH INHIBITOR (2~{S})-3-(4-FLUOROPHENYL)-2-[2-(3-HYDROXYPHENYL)ETHANOYLAMINO]-~{N}-[(1~{S})-1-PHENYLETHYL]PROPANAMIDE
Descriptor:Solute carrier family 2, facilitated glucose transporter member 1, (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
Authors:Kapoor, K., Finer-Moore, J., Pedersen, B.P., Caboni, L., Waight, A.B., Hillig, R., Bringmann, P., Heisler, I., Muller, T., Siebeneicher, H., Stroud, R.M.
Deposit date:2015-11-12
Release date:2016-04-13
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
5EQH
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MFS TRANSPORTER IN COMPLEX WITH INHIBITOR (2~{S})-3-(2-BROMOPHENYL)-2-[2-(4-METHOXYPHENYL)ETHANOYLAMINO]-~{N}-[(1~{S})-1-PHENYLETHYL]PROPANAMIDE
Descriptor:Solute carrier family 2, facilitated glucose transporter member 1, (2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
Authors:Kapoor, K., Finer-Moore, J., Pedersen, B.P., Caboni, L., Waight, A.B., Hillig, R., Bringmann, P., Heisler, I., Muller, T., Siebeneicher, H., Stroud, R.M.
Deposit date:2015-11-12
Release date:2016-04-13
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
5EQI
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MFS TRANSPORTER IN COMPLEX WITH CYTOCHALASIN B
Descriptor:Solute carrier family 2, facilitated glucose transporter member 1, Cytochalasin B
Authors:Kapoor, K., Finer-Moore, J., Pedersen, B.P., Caboni, L., Waight, A.B., Hillig, R., Bringmann, P., Heisler, I., Muller, T., Siebeneicher, H., Stroud, R.M.
Deposit date:2015-11-12
Release date:2016-04-13
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (3.002 Å)
Cite:Mechanism of inhibition of human glucose transporter GLUT1 is conserved between cytochalasin B and phenylalanine amides.
Proc.Natl.Acad.Sci.USA, 113, 2016
4ARK
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP
Descriptor:DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Hartung, I.V., Hitchcock, M., Puehler, F., Neuhaus, R., Scholz, A., Hammer, S., Petersen, K., Siemeister, G., Brittain, D., Hillig, R.C.
Deposit date:2012-04-24
Release date:2013-03-06
Last modified:2016-12-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories
Bioorg.Med.Chem.Lett., 23, 2013
2XIX
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PROTEIN KINASE PIM-1 IN COMPLEX WITH FRAGMENT-1 FROM CRYSTALLOGRAPHIC FRAGMENT SCREEN
Descriptor:PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1, 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE
Authors:Schulz, M.N., Fanghanel, J., Schafer, M., Badock, V., Briem, H., Boemer, U., Nguyen, D., Husemann, M., Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XIY
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PROTEIN KINASE PIM-1 IN COMPLEX WITH FRAGMENT-2 FROM CRYSTALLOGRAPHIC FRAGMENT SCREEN
Descriptor:PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1, 2-HYDROXYMETHYL-BENZOIMIDAZOLE, DIMETHYL SULFOXIDE, ...
Authors:Schulz, M.N., Fanghanel, J., Schafer, M., Badock, V., Briem, H., Boemer, U., Nguyen, D., Husemann, M., Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XIZ
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PROTEIN KINASE PIM-1 IN COMPLEX WITH FRAGMENT-3 FROM CRYSTALLOGRAPHIC FRAGMENT SCREEN
Descriptor:PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1, (E)-PYRIDIN-4-YL-ACRYLIC ACID
Authors:Schulz, M.N., Fanghanel, J., Schafer, M., Badock, V., Briem, H., Boemer, U., Nguyen, D., Husemann, M., Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ0
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PROTEIN KINASE PIM-1 IN COMPLEX WITH FRAGMENT-4 FROM CRYSTALLOGRAPHIC FRAGMENT SCREEN
Descriptor:PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1, (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID
Authors:Schulz, M.N., Fanghanel, J., Schafer, M., Badock, V., Briem, H., Boemer, U., Nguyen, D., Husemann, M., Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ1
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PROTEIN KINASE PIM-1 IN COMPLEX WITH SMALL MOLECULE INIBITOR
Descriptor:PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1, (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID
Authors:Schulz, M.N., Fanghanel, J., Schafer, M., Badock, V., Briem, H., Boemer, U., Nguyen, D., Husemann, M., Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ2
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PROTEIN KINASE PIM-1 IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1, (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
Authors:Schulz, M.N., Fanghanel, J., Schafer, M., Badock, V., Briem, H., Boemer, U., Nguyen, D., Husemann, M., Hillig, R.C.
Deposit date:2010-07-01
Release date:2011-02-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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