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1QD1
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THE CRYSTAL STRUCTURE OF THE FORMIMINOTRANSFERASE DOMAIN OF FORMIMINOTRANSFERASE-CYCLODEAMINASE.
Descriptor:FORMIMINOTRANSFERASE-CYCLODEAMINASE, N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid, GLYCEROL
Authors:Kohls, D., Sulea, T., Purisima, E., MacKenzie, R.E., Vrielink, A.
Deposit date:1999-07-08
Release date:2000-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The crystal structure of the formiminotransferase domain of formiminotransferase-cyclodeaminase: implications for substrate channeling in a bifunctional enzyme.
Structure Fold.Des., 8, 2000
5DRB
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CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH WNK463
Descriptor:Serine/threonine-protein kinase WNK1, N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide
Authors:Kohls, D., Xie, X.
Deposit date:2015-09-15
Release date:2016-09-07
Last modified:2016-11-02
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Small-molecule WNK inhibition regulates cardiovascular and renal function.
Nat.Chem.Biol., 12, 2016
5WDY
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CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH 1-CYCLOHEXYL-N-({6-FLUORO-1-[2-(3-METHOXYPHENYL)PYRIDIN-4-YL]-1H-INDOL-3-YL}METHYL)METHANAMINE (COMPOUND 6)
Descriptor:Serine/threonine-protein kinase WNK1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine, ...
Authors:Xie, X., Kohls, D.
Deposit date:2017-07-06
Release date:2017-08-16
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (2.458 Å)
Cite:Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
5WE8
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CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH N-{(3R)-1-[(4-CHLOROPHENYL)METHYL]PYRROLIDIN-3-YL}-2-(3-METHOXYPHENYL)-N-METHYLQUINOLINE-4-CARBOXAMIDE (COMPOUND 8)
Descriptor:Serine/threonine-protein kinase WNK1, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Xie, X., Kohls, D.
Deposit date:2017-07-07
Release date:2017-08-16
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (2.006 Å)
Cite:Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
1Z1L
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THE CRYSTAL STRUCTURE OF THE PHOSPHODIESTERASE 2A CATALYTIC DOMAIN
Descriptor:cGMP-dependent 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ...
Authors:Ding, Y.H., Kohls, D., Low, C.
Deposit date:2005-03-04
Release date:2005-06-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Determinants for Inhibitor Specificity and Selectivity in PDE2A Using the Wheat Germ in Vitro Translation System.
Biochemistry, 44, 2005
2OU7
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STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN POLO-LIKE KINASE 1
Descriptor:Serine/threonine-protein kinase PLK1, ZINC ION, ACETATE ION, ...
Authors:Ding, Y.-H., Kothe, M., Kohls, D., Low, S.
Deposit date:2007-02-09
Release date:2007-04-24
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the catalytic domain of human polo-like kinase 1.
Biochemistry, 46, 2007
2OWB
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STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN POLO-LIKE KINASE 1
Descriptor:Serine/threonine-protein kinase PLK1, ZINC ION, ACETATE ION, ...
Authors:Ding, Y.-H., Kothe, M., Kohls, D., Low, S.
Deposit date:2007-02-15
Release date:2007-04-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of the catalytic domain of human polo-like kinase 1.
Biochemistry, 46, 2007
2RKU
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STRUCTURE OF PLK1 IN COMPLEX WITH BI2536
Descriptor:Serine/threonine-protein kinase PLK1, ZINC ION, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ...
Authors:Ding, Y.-H., Kothe, M., Kohls, D., Low, S.
Deposit date:2007-10-17
Release date:2008-02-05
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Selectivity-determining residues in Plk1.
Chem.Biol.Drug Des., 70, 2007
5SUN
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IDH1 R132H IN COMPLEX WITH IDH146
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-03
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.477 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVF
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IDH1 R132H IN COMPLEX WITH IDH125
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-05
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVN
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STRUCTURE OF IDH2 MUTANT R172K
Descriptor:Isocitrate dehydrogenase [NADP], mitochondrial, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-06
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5SVO
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STRUCTURE OF IDH2 MUTANT R140Q
Descriptor:Isocitrate dehydrogenase [NADP], mitochondrial, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-08-06
Release date:2017-02-08
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
5TF9
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CRYSTAL STRUCTURE OF WNK1 IN COMPLEX WITH MN2+AMPPNP AND WNK476
Descriptor:Serine/threonine-protein kinase WNK1, {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Xie, X., Gunawan, J.
Deposit date:2016-09-24
Release date:2016-10-19
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery and Characterization of Allosteric WNK Kinase Inhibitors.
ACS Chem. Biol., 11, 2016
3RWQ
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DISCOVERY OF A NOVEL, POTENT AND SELECTIVE INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT KINASE (PDK1)
Descriptor:3-phosphoinositide-dependent protein kinase 1, [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone, GLYCEROL, ...
Authors:Kazmirski, S., Kohls, D.
Deposit date:2011-05-09
Release date:2011-11-16
Last modified:2011-12-28
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
3H0J
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CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE DOMAIN OF ACETYL-COENZYME A CARBOXYLASE IN COMPLEX WITH COMPOUND 2
Descriptor:Acetyl-CoA carboxylase, 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
Authors:Zhang, H., Tong, L.
Deposit date:2009-04-09
Release date:2010-04-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Bioorg.Med.Chem.Lett., 20, 2010
3H0Q
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CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE DOMAIN OF ACETYL-COENZYME A CARBOXYLASE IN COMPLEX WITH COMPOUND 3
Descriptor:Acetyl-CoA carboxylase, 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline
Authors:Zhang, H., Tong, L.
Deposit date:2009-04-10
Release date:2010-04-21
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Bioorg.Med.Chem.Lett., 20, 2010
3H0S
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CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE DOMAIN OF ACETYL-COENZYME A CARBOXYLASE IN COMPLEX WITH COMPOUND 7
Descriptor:Acetyl-CoA carboxylase, SULFATE ION, 1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one
Authors:Vajdos, F.
Deposit date:2009-04-10
Release date:2010-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2.
Bioorg.Med.Chem.Lett., 20, 2010