Author results

1OJR
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L-RHAMNULOSE-1-PHOSPHATE ALDOLASE FROM ESCHERICHIA COLI (MUTANT E192A)
Descriptor:RHAMNULOSE-1-PHOSPHATE ALDOLASE, ZINC ION, PHOSPHATE ION, ...
Authors:Kroemer, M., Merkel, I., Schulz, G.E.
Deposit date:2003-07-15
Release date:2003-09-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure and Catalytic Mechanism of L-Rhamnulose-1-Phosphate Aldolase.
Biochemistry, 42, 2003
1GT7
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L-RHAMNULOSE-1-PHOSPHATE ALDOLASE FROM ESCHERICHIA COLI
Descriptor:RHAMNULOSE-1-PHOSPHATE ALDOLASE, ZINC ION, PHOSPHOGLYCOLOHYDROXAMIC ACID
Authors:Kroemer, M., Schulz, G.E.
Deposit date:2002-01-14
Release date:2002-05-03
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Structure of L-Rhamnulose-1-Phosphate Aldolase (Class II) Solved by Low-Resolution Sir Phasing and 20-Fold Ncs Averaging
Acta Crystallogr.,Sect.D, 58, 2002
3KGA
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CRYSTAL STRUCTURE OF MAPKAP KINASE 2 (MK2) COMPLEXED WITH A POTENT 3-AMINOPYRAZOLE ATP SITE INHIBITOR
Descriptor:MAP kinase-activated protein kinase 2, MAGNESIUM ION, 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one
Authors:Kroemer, M., Velcicky, J., Izaac, A., Be, C., Huppertz, C., Pflieger, D., Schlapbach, A., Scheufler, C.
Deposit date:2009-10-28
Release date:2010-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy.
Bioorg.Med.Chem.Lett., 20, 2010
3M2W
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CRYSTAL STRUCTURE OF MAPKAK KINASE 2 (MK2) COMPLEXED WITH A SPIROAZETIDINE-TETRACYCLIC ATP SITE INHIBITOR
Descriptor:MAP kinase-activated protein kinase 2, 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION
Authors:Kroemer, M., Revesz, L., Be, C., Izaac, A., Huppertz, C., Schlapbach, A., Scheufler, C.
Deposit date:2010-03-08
Release date:2010-07-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Bioorg.Med.Chem.Lett., 20, 2010
2F7M
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CRYSTAL STRUCTURE OF UNLIGANDED HUMAN FPPS
Descriptor:Farnesyl Diphosphate Synthase, PHOSPHATE ION
Authors:Rondeau, J.-M., Bitsch, F., Bourgier, E., Geiser, M., Hemmig, R., Kroemer, M., Lehmann, S., Ramage, P., Rieffel, S., Strauss, A., Green, J.R., Jahnke, W.
Deposit date:2005-12-01
Release date:2006-02-28
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F89
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH PAMIDRONATE
Descriptor:Farnesyl Diphosphate Synthase, PHOSPHATE ION, MANGANESE (II) ION, ...
Authors:Rondeau, J.-M., Bitsch, F., Bourgier, E., Geiser, M., Hemmig, R., Kroemer, M., Lehmann, S., Ramage, P., Rieffel, S., Strauss, A., Green, J.R., Jahnke, W.
Deposit date:2005-12-02
Release date:2006-02-28
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F8C
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CRYSTAL STRUCTURE OF FPPS IN COMPLEX WITH ZOLEDRONATE
Descriptor:Farnesyl Diphosphate Synthase, PHOSPHATE ION, MAGNESIUM ION, ...
Authors:Rondeau, J.-M., Bitsch, F., Bourgier, E., Geiser, M., Hemmig, R., Kroemer, M., Lehmann, S., Ramage, P., Rieffel, S., Strauss, A., Green, J.R., Jahnke, W.
Deposit date:2005-12-02
Release date:2006-02-28
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F8Z
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH ZOLEDRONATE AND ISOPENTENYL DIPHOSPHATE
Descriptor:Farnesyl Diphosphate Synthase, MAGNESIUM ION, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ...
Authors:Rondeau, J.-M., Bitsch, F., Bourgier, E., Geiser, M., Hemmig, R., Kroemer, M., Lehmann, S., Ramage, P., Rieffel, S., Strauss, A., Green, J.R., Jahnke, W.
Deposit date:2005-12-02
Release date:2006-02-28
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F92
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH ALENDRONATE
Descriptor:Farnesyl Diphosphate Synthase, ZINC ION, PHOSPHATE ION, ...
Authors:Rondeau, J.-M., Bitsch, F., Bourgier, E., Geiser, M., Hemmig, R., Kroemer, M., Lehmann, S., Ramage, P., Rieffel, S., Strauss, A., Green, J.R., Jahnke, W.
Deposit date:2005-12-05
Release date:2006-02-28
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F94
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH IBANDRONATE
Descriptor:Farnesyl Diphosphate Synthase, ZINC ION, PHOSPHATE ION, ...
Authors:Rondeau, J.-M., Bitsch, F., Bourgier, E., Geiser, M., Hemmig, R., Kroemer, M., Lehmann, S., Ramage, P., Rieffel, S., Strauss, A., Green, J.R., Jahnke, W.
Deposit date:2005-12-05
Release date:2006-02-28
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2F9K
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CRYSTAL STRUCTURE OF HUMAN FPPS IN COMPLEX WITH ZOLEDRONATE AND ZN2+
Descriptor:Farnesyl Diphosphate Synthase, ZINC ION, PHOSPHATE ION, ...
Authors:Rondeau, J.-M., Bitsch, F., Bourgier, E., Geiser, M., Hemmig, R., Kroemer, M., Lehmann, S., Ramage, P., Rieffel, S., Strauss, A., Green, J.R., Jahnke, W.
Deposit date:2005-12-06
Release date:2006-02-28
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
2FOM
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DENGUE VIRUS NS2B/NS3 PROTEASE
Descriptor:polyprotein, CHLORIDE ION, GLYCEROL
Authors:Schiering, N., Kroemer, M., Renatus, M., Erbel, P., D'Arcy, A.
Deposit date:2006-01-13
Release date:2006-03-07
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus.
Nat.Struct.Mol.Biol., 13, 2006
2HD5
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USP2 IN COMPLEX WITH UBIQUITIN
Descriptor:Ubiquitin carboxyl-terminal hydrolase 2, Polyubiquitin, ZINC ION
Authors:Renatus, M., Kroemer, M.
Deposit date:2006-06-20
Release date:2006-08-15
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural Basis of Ubiquitin Recognition by the Deubiquitinating Protease USP2.
Structure, 14, 2006
3KRR
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CRYSTAL STRUCTURE OF JAK2 COMPLEXED WITH A POTENT QUINOXALINE ATP SITE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline
Authors:Tavares, G.A., Gerspacher, M., Kroemer, M., Scheufler, C.
Deposit date:2009-11-19
Release date:2010-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805
Mol.Cancer Ther., 9, 2010
3LPB
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CRYSTAL STRUCTURE OF JAK2 COMPLEXED WITH A POTENT 2,8-DIARYL-QUINOXALINE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide
Authors:Tavares, G.A., Pissot-Soldermann, C., Gerspacher, M., Furet, P., Kroemer, M.
Deposit date:2010-02-05
Release date:2010-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
4GJ8
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH PKF909-724 (COMPOUND 3)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJ9
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH GP055321 (COMPOUND 4)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJA
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-AYL747 (COMPOUND 5)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJB
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BBV031 (COMPOUND 6)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJC
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BCH965 (COMPOUND 9)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJD
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BGQ311 (COMPOUND 12)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
2FP7
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WEST NILE VIRUS NS2B/NS3PROTEASE IN COMPLEX WITH BZ-NLE-LYS-ARG-ARG-H
Descriptor:Genome polyprotein, N-benzoyl-L-norleucyl-L-lysyl-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-argininamide
Authors:Schiering, N., D'Arcy, A., Erbel, P.
Deposit date:2006-01-16
Release date:2006-03-07
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus.
Nat.Struct.Mol.Biol., 13, 2006
4N8D
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DPP4 COMPLEXED WITH SYN-7AA
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
4N8E
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DPP4 COMPLEXED WITH COMPOUND 12A
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
3M42
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CRYSTAL STRUCTURE OF MAPKAP KINASE 2 (MK2) COMPLEXED WITH A TETRACYCLIC ATP SITE INHIBITOR
Descriptor:MAP kinase-activated protein kinase 2, MAGNESIUM ION, 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one
Authors:Scheufler, C., Revesz, L., Be, C., Izaac, A., Huppertz, C., Schlapbach, A., Kroemer, M.
Deposit date:2010-03-10
Release date:2011-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity
To be Published
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