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3IPS
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X-RAY STRUCTURE OF BENZISOXAZOLE SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3IPU
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X-RAY STRUCTURE OF BENZISOXAZOLE UREA SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3KWZ
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CATHEPSIN K IN COMPLEX WITH A NON-SELECTIVE 2-CYANO-PYRIMIDINE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-02
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KX1
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CATHEPSIN K IN COMPLEX WITH A SELECTIVE 2-CYANO-PYRIMIDINE INHIBITOR
Descriptor:Cathepsin K, 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile, SULFATE ION
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-02
Release date:2010-03-02
Last modified:2014-02-12
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3N3G
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4-(3-TRIFLUOROMETHYLPHENYL)-PYRIMIDINE-2-CARBONITRILE AS CATHEPSIN S INHIBITORS: N3, NOT N1 IS CRITICALLY IMPORTANT
Descriptor:Cathepsin S, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2010-05-20
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important.
Bioorg.Med.Chem.Lett., 20, 2010
3N4C
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6-PHENYL-1H-IMIDAZO[4,5-C]PYRIDINE-4-CARBONITRILE AS CATHEPSIN S INHIBITORS
Descriptor:Cathepsin S, (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, DIMETHYL SULFOXIDE, ...
Authors:Fradera, X., Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2010-05-21
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3O0U
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CATHEPSIN K COVALENTLY BOUND TO A CYANO-PYRIMIDINE INHIBITOR WITH IMPROVED SELECTIVITY OVER HERG
Descriptor:Cathepsin K, 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-07-20
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
3O1G
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CATHEPSIN K COVALENTLY BOUND TO A 2-CYANO PYRIMIDINE INHIBITOR WITH A BENZYL P3 GROUP.
Descriptor:Cathepsin K, SULFATE ION, N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-07-21
Release date:2010-10-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG.
Bioorg.Med.Chem.Lett., 20, 2010
3OVX
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CATHEPSIN S IN COMPLEX WITH A COVALENT INHIBITOR WITH AN ALDEHYDE WARHEAD
Descriptor:Cathepsin S, 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-09-17
Release date:2010-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3OVZ
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CATHEPSIN K IN COMPLEX WITH A COVALENT INHIBITOR WITH A KETOAMIDE WARHEAD
Descriptor:Cathepsin K, N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide, SULFATE ION
Authors:Fradera, X., van Zeeland, M., Uitdehaag, J.C.M.
Deposit date:2010-09-17
Release date:2010-12-22
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3BMV
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CYCLODEXTRIN GLYCOSYL TRANSFERASE FROM THERMOANEROBACTERIUM THERMOSULFURIGENES EM1 MUTANT S77P
Descriptor:Cyclomaltodextrin glucanotransferase, CALCIUM ION, SULFATE ION, ...
Authors:Rozeboom, H.J., van Oosterwijk, N., Dijkstra, B.W.
Deposit date:2007-12-13
Release date:2008-05-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Elimination of competing hydrolysis and coupling side reactions of a cyclodextrin glucanotransferase by directed evolution.
Biochem.J., 413, 2008
3BMW
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CYCLODEXTRIN GLYCOSYL TRANSFERASE FROM THERMOANEROBACTERIUM THERMOSULFURIGENES EM1 MUTANT S77P COMPLEXED WITH A MALTOHEPTAOSE INHIBITOR
Descriptor:Cyclomaltodextrin glucanotransferase, ALPHA-D-GLUCOSE, 6-DEOXY-ALPHA-D-GLUCOSE, ...
Authors:Rozeboom, H.J., van Oosterwijk, N., Dijkstra, B.W.
Deposit date:2007-12-13
Release date:2008-05-27
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Elimination of competing hydrolysis and coupling side reactions of a cyclodextrin glucanotransferase by directed evolution.
Biochem.J., 413, 2008
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