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5L3Z
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POLYKETIDE KETOREDUCTASE SIMC7 - BINARY COMPLEX WITH NADP+
Descriptor:polyketide ketoreductase SimC7, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Schafer, M., Stevenson, C.E.M., Wilkinson, B., Lawson, D.M., Buttner, M.J.
Deposit date:2016-05-24
Release date:2016-10-05
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
5L40
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POLYKETIDE KETOREDUCTASE SIMC7 - APO CRYSTAL FORM 1
Descriptor:polyketide ketoreductase SimC7
Authors:Schafer, M., Stevenson, C.E.M., Wilkinson, B., Lawson, D.M., Buttner, M.J.
Deposit date:2016-05-24
Release date:2016-10-05
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
5L45
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POLYKETIDE KETOREDUCTASE SIMC7 - APO CRYSTAL FORM 2
Descriptor:SimC7, TETRAETHYLENE GLYCOL, GLYCEROL
Authors:Schafer, M., Stevenson, C.E.M., Wilkinson, B., Lawson, D.M., Buttner, M.J.
Deposit date:2016-05-25
Release date:2016-10-05
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
5L4L
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POLYKETIDE KETOREDUCTASE SIMC7 - TERNARY COMPLEX WITH NADP+ AND 7-OXO-SD8
Descriptor:SimC7, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Schafer, M., Stevenson, C.E.M., Wilkinson, B., Lawson, D.M., Buttner, M.J.
Deposit date:2016-05-25
Release date:2016-10-05
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Cell Chem Biol, 23, 2016
1E3G
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HUMAN ANDROGEN RECEPTOR LIGAND BINDING IN COMPLEX WITH THE LIGAND METRIBOLONE (R1881)
Descriptor:ANDROGEN RECEPTOR, (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE
Authors:Matias, P.M., Donner, P., Coelho, R., Thomaz, M., Peixoto, C., Macedo, S., Otto, N., Joschko, S., Scholz, P., Wegg, A., Basler, S., Schafer, M., Ruff, M., Egner, U., Carrondo, M.A.
Deposit date:2000-06-14
Release date:2001-06-14
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations.
J. Biol. Chem., 275, 2000
1E3K
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HUMAN PROGESTERON RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH THE LIGAND METRIBOLONE (R1881)
Descriptor:PROGESTERONE RECEPTOR, (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE
Authors:Matias, P.M., Donner, P., Coelho, R., Thomaz, M., Peixoto, C., Macedo, S., Otto, N., Joschko, S., Scholz, P., Wegg, A., Basler, S., Schafer, M., Egner, U., Carrondo, M.A.
Deposit date:2000-06-19
Release date:2001-06-14
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations.
J. Biol. Chem., 275, 2000
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
1A7Y
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CRYSTAL STRUCTURE OF ACTINOMYCIN D
Descriptor:ACTINOMYCIN D, ETHYL ACETATE, METHANOL
Authors:Schafer, M., Sheldrick, G.M., Bahner, I., Lackner, H.
Deposit date:1998-03-19
Release date:1999-03-23
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Crystal Structures of Actinomycin D and Actinomycin Z3
Angew.Chem.Int.Ed.Engl., 37, 1998
1A7Z
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CRYSTAL STRUCTURE OF ACTINOMYCIN Z3
Descriptor:ACTINOMYCIN Z3, BENZENE
Authors:Schafer, M.
Deposit date:1998-03-19
Release date:1999-03-23
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Crystal Structures of Actinomycin D and Actinomycin Z3
Angew.Chem.Int.Ed.Engl., 37, 1998
1SHO
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CRYSTAL STRUCTURE OF VANCOMYCIN AT ATOMIC RESOLUTION
Descriptor:VANCOMYCIN, BETA-D-GLUCOSE, (1R,3S,4S,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-arabino-hexopyranose, ...
Authors:Sheldrick, G.M.
Deposit date:1997-07-23
Release date:1997-12-24
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Crystal Structure of Vancomycin.
Structure, 4, 1996
5A09
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A0A
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, N-ACETYL-D-GLUCOSAMINE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A0B
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A0C
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M.-J., Allerheiligen, S., Anlauf, S., Baerfacker, L., Bechem, M., Delbeck, M., Fitzgerald, M.F., Gerisch, M., Gielen-Haertwig, H., Haning, H., Karthaus, D., Lang, D., Lustig, K., Meibom, D., Mittendorf, J., Rosentreter, U., Schaefer, M., Schaefer, S., Schamberger, J., Telan, L.A., Tersteegen, A.
Deposit date:2015-04-17
Release date:2015-08-19
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
5A8X
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:Neutrophil elastase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M., Meibom, D., Anlauf, S., Bechem, M., Delbeck, M., Gerisch, M., Harrenga, A., Karthaus, D., Lang, D., Lustig, K., Mittendorf, J., Schaefer, M., Schaefer, S., Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
5A8Y
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:NEUTROPHIL ELASTASE, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:vonNussbaum, F., Li, V.M., Meibom, D., Anlauf, S., Bechem, M., Delbeck, M., Gerisch, M., Harrenga, A., Karthaus, D., Lang, D., Lustig, K., Mittendorf, J., Schaefer, M., Schaefer, S., Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: In Vivo Efficacy of the Polar Pyrimidopyridazine Bay-8040 in a Pulmonary Arterial Hypertension Rat Model.
Chemmedchem, 11, 2016
5A8Z
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CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE IN COMPLEX WITH A DIHYDROPYRIMIDONE INHIBITOR
Descriptor:Neutrophil elastase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:von Nussbaum, F., Li, V.M., Meibom, D., Anlauf, S., Bechem, M., Delbeck, M., Gerisch, M., Harrenga, A., Karthaus, D., Lang, D., Lustig, K., Mittendorf, J., Schaefer, M., Schaefer, S., Schamberger, J.
Deposit date:2015-07-17
Release date:2016-08-03
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
4BGH
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CRYSTAL STRUCTURE OF CDK2 IN COMPLEX WITH PAN-CDK INHIBITOR
Descriptor:CYCLIN-DEPENDENT KINASE 2, 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
Authors:Luecking, U., Jautelat, R., Krueger, M., Brumby, T., Lienau, P., Schaefer, M., Briem, H., Schulze, J., Hillisch, A., Reichel, A., Siemeister, G.
Deposit date:2013-03-26
Release date:2013-09-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The Lab Oddity Prevails: Discovery of Pan-Cdk Inhibitor (R)- S-Cyclopropyl-S-(4-{[4-{[(1R,2R)-2-Hydroxy-1-Methylpropyl]Oxy}-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}Phenyl)Sulfoximide (Bay 1000394) for the Treatment of Cancer.
Chemmedchem, 8, 2013