Author results

1G5Q
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EPID H67N COMPLEXED WITH SUBSTRATE PEPTIDE DSYTC
Descriptor:EPIDERMIN MODIFYING ENZYME EPID, LANTIBIOTIC EPIDERMIN, FLAVIN MONONUCLEOTIDE, ...
Authors:Blaesse, M., Kupke, T., Huber, R., Steinbacher, S.
Deposit date:2000-11-02
Release date:2001-05-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Crystal structure of the peptidyl-cysteine decarboxylase EpiD complexed with a pentapeptide substrate.
EMBO J., 19, 2000
1G63
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PEPTIDYL-CYSTEINE DECARBOXYLASE EPID
Descriptor:EPIDERMIN MODIFYING ENZYME EPID, FLAVIN MONONUCLEOTIDE
Authors:Blaesse, M., Kupke, T., Huber, R., Steinbac, S.
Deposit date:2000-11-03
Release date:2001-05-03
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the peptidyl-cysteine decarboxylase EpiD complexed with a pentapeptide substrate.
EMBO J., 19, 2000
1P3Y
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MRSD FROM BACILLUS SP. HIL-Y85/54728
Descriptor:MrsD protein, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Blaesse, M., Kupke, T., Huber, R., Steinbacher, S.
Deposit date:2003-04-19
Release date:2003-08-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Structure of MrsD, an FAD-binding protein of the HFCD family.
Acta Crystallogr.,Sect.D, 59, 2003
1ZRZ
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ATYPICAL PROTEIN KINASE C-IOTA
Descriptor:Protein kinase C, iota, 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Authors:Messerschmidt, A., Macieira, S., Velarde, M., Baedeker, M., Benda, C., Jestel, A., Brandstetter, H., Neuefeind, T., Blaesse, M., Structural Proteomics in Europe (SPINE)
Deposit date:2005-05-23
Release date:2005-09-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of the Catalytic Domain of Human Atypical Protein Kinase C-iota Reveals Interaction Mode of Phosphorylation Site in Turn Motif
J.Mol.Biol., 352, 2005
4EAW
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HCV NS5B IN COMPLEX WITH IDX375
Descriptor:RNA-directed RNA polymerase, N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide, SULFATE ION, ...
Authors:Dousson, C.B., Paparin, J.-L., Surleraux, D., Augustin, M., Blaesse, M., Hoeppner, S., Krapp, S., Wenzkowski, C.
Deposit date:2012-03-22
Release date:2013-03-27
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:HCV NS5B in complex with IDX375
To be Published
6B8A
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CRYSTAL STRUCTURE OF MVFR LIGAND BINDING DOMAIN IN COMPLEX WITH M64
Descriptor:DNA-binding transcriptional regulator, 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide, COBALT HEXAMMINE(III)
Authors:Kitao, T., Steinbacher, S., Maskos, K., Blaesse, M., Rahme, L.G.
Deposit date:2017-10-05
Release date:2018-01-31
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator.
MBio, 9, 2018
6HGY
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CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C
Descriptor:Cathepsin K, THALASSOSPIRAMIDE C
Authors:Zakarian, A., Buckman, B.O., Adler, M., Griessner, A., Blaesse, M.
Deposit date:2018-08-23
Release date:2019-06-26
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Total Synthesis of Covalent Cysteine Protease Inhibitor N-Desmethyl Thalassospiramide C and Crystallographic Evidence for Its Mode of Action.
Org.Lett., 21, 2019
1G8F
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ATP SULFURYLASE FROM S. CEREVISIAE
Descriptor:SULFATE ADENYLYLTRANSFERASE, CADMIUM ION, CALCIUM ION, ...
Authors:Ullrich, T.C., Blaesse, M., Huber, R.
Deposit date:2000-11-17
Release date:2001-05-23
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation.
EMBO J., 20, 2001
1G8G
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ATP SULFURYLASE FROM S. CEREVISIAE: THE BINARY PRODUCT COMPLEX WITH APS
Descriptor:SULFATE ADENYLYLTRANSFERASE, CADMIUM ION, CALCIUM ION, ...
Authors:Ullrich, T.C., Blaesse, M., Huber, R.
Deposit date:2000-11-17
Release date:2001-05-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation.
EMBO J., 20, 2001
1G8H
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ATP SULFURYLASE FROM S. CEREVISIAE: THE TERNARY PRODUCT COMPLEX WITH APS AND PPI
Descriptor:SULFATE ADENYLYLTRANSFERASE, CADMIUM ION, CALCIUM ION, ...
Authors:Ullrich, T.C., Blaesse, M., Huber, R.
Deposit date:2000-11-17
Release date:2001-05-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation.
EMBO J., 20, 2001
1MVL
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PPC DECARBOXYLASE MUTANT C175S
Descriptor:PPC decarboxylase AtHAL3a, FLAVIN MONONUCLEOTIDE
Authors:Steinbacher, S., Hernandez-Acosta, P., Bieseler, B., Blaesse, M., Huber, R., Culianez-Macia, F.A., Kupke, T.
Deposit date:2002-09-26
Release date:2003-03-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate
J.Mol.Biol., 327, 2003
1MVN
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PPC DECARBOXYLASE MUTANT C175S COMPLEXED WITH PANTOTHENOYLAMINOETHENETHIOL
Descriptor:PPC decarboxylase AtHAL3a, 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE, FLAVIN MONONUCLEOTIDE
Authors:Steinbacher, S., Hernandez-Acosta, P., Bieseler, B., Blaesse, M., Huber, R., Culianez-Macia, F.A., Kupke, T.
Deposit date:2002-09-26
Release date:2003-03-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate
J.Mol.Biol., 327, 2003
3RGF
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CRYSTAL STRUCTURE OF HUMAN CDK8/CYCC
Descriptor:Cyclin-dependent kinase 8, Cyclin-C, 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, ...
Authors:Schneider, E.V., Boettcher, J., Blaesse, M., Huber, R., Maskos, K.
Deposit date:2011-04-08
Release date:2011-08-10
Last modified:2012-10-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Structure of CDK8/CycC Implicates Specificity in the CDK/Cyclin Family and Reveals Interaction with a Deep Pocket Binder.
J.Mol.Biol., 412, 2011
3ZIM
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DISCOVERY OF A POTENT AND ISOFORM-SELECTIVE TARGETED COVALENT INHIBITOR OF THE LIPID KINASE PI3KALPHA
Descriptor:PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT ALPHA ISOFORM, 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione
Authors:Nacht, M., Qiao, L., Sheets, M.P., Martin, T.S., Labenski, M., Mazdiyasni, H., Karp, R., Zhu, Z., Chaturvedi, P., Bhavsar, D., Niu, D., Westlin, W., Petter, R.C., Medikonda, A.P., Jestel, A., Blaesse, M., Singh, J.
Deposit date:2013-01-09
Release date:2013-02-13
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of a Potent and Isoform-Selective Targeted Covalent Inhibitor of the Lipid Kinase Pi3Kalpha
J.Med.Chem., 56, 2013
4DFL
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CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE COMPLEXED WITH A SULFONAMIDOPYRAZINE PIPERIDINE INHIBITOR
Descriptor:Tyrosine-protein kinase SYK, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, ethane-1,2-diol, ...
Authors:Lopez, M., Segarra, V., Vidal, B., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M., Nagel, S., Schreiner, P.
Deposit date:2012-01-24
Release date:2012-04-25
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4DFN
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CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE COMPLEXED WITH AN ADAMANTYLPYRAZINE INHIBITOR
Descriptor:Tyrosine-protein kinase SYK, 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
Authors:Lopez, M., Segarra, V., Vidal, B., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M., Nagel, S., Schreiner, P.
Deposit date:2012-01-24
Release date:2012-04-25
Last modified:2018-04-11
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4F4P
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SYK IN COMPLEX WITH LIGAND LASW836
Descriptor:Tyrosine-protein kinase SYK, N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION
Authors:Lopez, M., Segarra, V., Vidal, B., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M., Nagel, S., Schreiner, P.
Deposit date:2012-05-11
Release date:2012-12-12
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Highly potent aminopyridines as Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
5M6U
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HUMAN PI3KDELTA IN COMPLEX WITH LASW1579
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
Authors:Segarra, V., Hernandez, B., Lozoya, E., Blaesse, M., Hoeppner, S., Jestel, A.
Deposit date:2016-10-26
Release date:2017-02-01
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017
6I6C
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SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 2
Descriptor:Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide, ...
Authors:Alen, J., Schade, M., Wagener, M., Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6F
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SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 1
Descriptor:Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ethyl 4-azanyl-3-bromanyl-benzoate, ...
Authors:Alen, J., Schade, M., Wagener, M., Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6P
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SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 3
Descriptor:Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone, ...
Authors:Alen, J., Schade, M., Wagener, M., Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6T
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SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 5
Descriptor:Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid, ...
Authors:Alen, J., Schade, M., Wagener, M., Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6V
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SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 6
Descriptor:Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane, ...
Authors:Alen, J., Schade, M., Wagener, M., Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I79
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SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 4
Descriptor:Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
Authors:Alen, J., Schade, M., Wagener, M., Blaesse, M.
Deposit date:2018-11-16
Release date:2019-07-10
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
3U2O
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DIHYDROOROTATE DEHYDROGENASE (DHODH) CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
Authors:Lozoya, E., Segarra, V., Erra, M., Wenzkowski, C., Jestel, A., Krapp, S., Blaesse, M.
Deposit date:2011-10-04
Release date:2011-11-16
Last modified:2012-09-05
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Biaryl analogues of teriflunomide as potent DHODH inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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