Author results

5NAD
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TTK KINASE DOMAIN IN COMPLEX WITH BAY 1217389
Descriptor:Dual specificity protein kinase TTK, BAY 1217389
Authors:Uitdehaag, J.C.M., Willemsen-Seegers, N., Sterrenburg, J.G., de Man, J., Buijsman, R.C., Zaman, G.J.R.
Deposit date:2017-02-27
Release date:2017-05-31
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
5NA0
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TTK KINASE DOMAIN IN COMPLEX WITH A PEG-LINKED PYRIMIDO-INDOLIZINE
Descriptor:Dual specificity protein kinase TTK, ~{N}-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazol-4-yl]-2-[[2-methoxy-4-[4-(2-methoxyethanoyl)piperazin-1-yl]phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
Authors:Uitdehaag, J., Willemsen-Seegers, N., de Man, J., Buijsman, R.C., Zaman, G.J.R.
Deposit date:2017-02-27
Release date:2017-05-31
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
5N9S
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TTK KINASE DOMAIN IN COMPLEX WITH BAY 1161909
Descriptor:Dual specificity protein kinase TTK, (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
Authors:Uitdehaag, J., Willemsen-Seegers, N., de Man, J., Buijsman, R.C., Zaman, G.J.R.
Deposit date:2017-02-27
Release date:2017-05-31
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
5N93
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TTK KINASE DOMAIN IN COMPLEX WITH TC-MPS1-12
Descriptor:Dual specificity protein kinase TTK, 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide
Authors:Uitdehaag, J., Willemsen-Seegers, N., de Man, J., Buijsman, R.C., Zaman, G.J.R.
Deposit date:2017-02-24
Release date:2017-05-31
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
5N87
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TTK KINASE DOMAIN IN COMPLEX WITH NTRC 0066-0
Descriptor:Dual specificity protein kinase TTK, ~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide, 2,5,8,11-TETRAOXATRIDECANE, ...
Authors:Uitdehaag, J., Willemsen-Seegers, N., Sterrenburg, J.G., de Man, J., Buijsman, R.C., Zaman, G.J.R.
Deposit date:2017-02-23
Release date:2017-05-31
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
5N84
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TTK KINASE DOMAIN IN COMPLEX WITH MPS-BAY2B
Descriptor:Dual specificity protein kinase TTK, ~{N}-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide, SODIUM ION, ...
Authors:Uitdehaag, J., Willemsen-Seegers, N., de Man, J., Buijsman, R.C., Zaman, G.J.R.
Deposit date:2017-02-22
Release date:2017-05-31
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
5N7V
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TTK KINASE DOMAIN IN COMPLEX WITH MPI-0479605
Descriptor:Dual specificity protein kinase TTK, ~{N}6-cyclohexyl-~{N}2-(2-methyl-4-morpholin-4-yl-phenyl)-7~{H}-purine-2,6-diamine, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
Authors:Uitdehaag, J., Willemsen-Seegers, N., Zaman, G.J.R.
Deposit date:2017-02-21
Release date:2017-05-31
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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
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
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
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
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
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
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
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
3KWB
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STRUCTURE OF CATK COVALENTLY BOUND TO A DIOXO-TRIAZINE INHIBITOR
Descriptor:Cathepsin K, 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
Authors:Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-01
Release date:2010-04-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Dioxo-triazines as a novel series of cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KW9
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X-RAY STRUCTURE OF CATHEPSIN K COVALENTLY BOUND TO A TRIAZINE LIGAND
Descriptor:Cathepsin K, 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile, trifluoroacetic acid
Authors:Uitdehaag, J.C.M., van Zeeland, M.
Deposit date:2009-12-01
Release date:2010-03-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 20, 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
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
3IPQ
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X-RAY STRUCTURE OF GW3965 SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic 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 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
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
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
2W8Y
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RU486 BOUND TO THE PROGESTERONE RECEPTOR IN A DESTABILIZED AGONISTIC CONFORMATION
Descriptor:PROGESTERONE RECEPTOR, 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE, SULFATE ION, ...
Authors:Raaijmakers, H.C.A., Versteeg, J., Uitdehaag, J.C.M.
Deposit date:2009-01-20
Release date:2009-04-28
Last modified:2017-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The X-Ray Structure of Ru486 Bound to the Progesterone Receptor in a Destabilized Agonistic Conformation.
J.Biol.Chem., 284, 2009
2DIJ
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COMPLEX OF A Y195F MUTANT CGTASE FROM B. CIRCULANS STRAIN 251 COMPLEXED WITH A MALTONONAOSE INHIBITOR AT PH 9.8 OBTAINED AFTER SOAKING THE CRYSTAL WITH ACARBOSE AND MALTOHEXAOSE
Descriptor:CYCLODEXTRIN GLYCOSYLTRANSFERASE, ALPHA-D-GLUCOSE, 6-DEOXY-ALPHA-D-GLUCOSE, ...
Authors:Strokopytov, B.V., Knegtel, R.M.A., Uitdehaag, J.C.M., Dijkstra, B.W.
Deposit date:1998-05-27
Release date:1998-12-09
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of cyclodextrin glycosyltransferase complexed with a maltononaose inhibitor at 2.6 angstrom resolution. Implications for product specificity.
Biochemistry, 35, 1996
2CXG
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CYCLODEXTRIN GLYCOSYLTRANSFERASE COMPLEXED TO THE INHIBITOR ACARBOSE
Descriptor:CYCLODEXTRIN GLYCOSYLTRANSFERASE, ALPHA-D-GLUCOSE, 6-DEOXY-ALPHA-D-GLUCOSE, ...
Authors:Strokopytov, B.V., Uitdehaag, J.C.M., Ruiterkamp, R., Dijkstra, B.W.
Deposit date:1998-05-08
Release date:1998-10-14
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:X-ray structure of cyclodextrin glycosyltransferase complexed with acarbose. Implications for the catalytic mechanism of glycosidases.
Biochemistry, 34, 1995
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