Author results

5OAX
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GALECTIN-3C IN COMPLEX WITH THIOGALACTOSIDE DERIVATE
Descriptor:Galectin-3, 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
Authors:Nilsson, U.J., Peterson, K., Hakansson, M., Logan, D.T.
Deposit date:2017-06-25
Release date:2018-05-02
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
1KJL
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HIGH RESOLUTION X-RAY STRUCTURE OF HUMAN GALECTIN-3 IN COMPLEX WITH LACNAC
Descriptor:Galectin-3, BETA-D-GALACTOSE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Sorme, P., Arnoux, P., Kahl-Knutsson, B., Leffler, H., Rini, J.M., Nilsson, U.J.
Deposit date:2001-12-04
Release date:2005-04-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction.
J.Am.Chem.Soc., 127, 2005
1KJR
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CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-3 CRD IN COMPLEX WITH A 3'-DERIVATIVE OF N-ACETYLLACTOSAMINE
Descriptor:Galectin-3, 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE, BETA-D-GALACTOSE, ...
Authors:Sorme, P., Arnoux, P., Kahl-Knutsson, B., Leffler, H., Rini, J.M., Nilsson, U.J.
Deposit date:2001-12-05
Release date:2005-04-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction.
J.Am.Chem.Soc., 127, 2005
3ZSJ
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CRYSTAL STRUCTURE OF HUMAN GALECTIN-3 CRD IN COMPLEX WITH LACTOSE AT 0.86 ANGSTROM RESOLUTION
Descriptor:GALECTIN-3, BETA-LACTOSE
Authors:Saraboji, K., Hakansson, M., Diehl, C., Nilsson, U.J., Leffler, H., Akke, M., Logan, D.T.
Deposit date:2011-06-28
Release date:2011-12-14
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (0.86 Å)
Cite:The Carbohydrate-Binding Site in Galectin-3 is Pre-Organized to Recognize a Sugar-Like Framework of Oxygens: Ultra-High Resolution Structures and Water Dynamics.
Biochemistry, 51, 2012
3ZSK
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CRYSTAL STRUCTURE OF HUMAN GALECTIN-3 CRD WITH GLYCEROL BOUND AT 0.90 ANGSTROM RESOLUTION
Descriptor:GALECTIN-3, GLYCEROL
Authors:Saraboji, K., Hakansson, M., Diehl, C., Nilsson, U.J., Leffler, H., Akke, M., Logan, D.T.
Deposit date:2011-06-28
Release date:2011-12-14
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:The Carbohydrate-Binding Site in Galectin-3 is Pre-Organized to Recognize a Sugar-Like Framework of Oxygens: Ultra-High Resolution Structures and Water Dynamics.
Biochemistry, 51, 2012
3ZSL
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CRYSTAL STRUCTURE OF APO HUMAN GALECTIN-3 CRD AT 1.08 ANGSTROM RESOLUTION, AT CRYOGENIC TEMPERATURE
Descriptor:GALECTIN-3
Authors:Saraboji, K., Hakansson, M., Diehl, C., Nilsson, U.J., Leffler, H., Akke, M., Logan, D.T.
Deposit date:2011-06-28
Release date:2011-12-14
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:The Carbohydrate-Binding Site in Galectin-3 is Pre-Organized to Recognize a Sugar-Like Framework of Oxygens: Ultra-High Resolution Structures and Water Dynamics.
Biochemistry, 51, 2012
3ZSM
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CRYSTAL STRUCTURE OF APO HUMAN GALECTIN-3 CRD AT 1.25 ANGSTROM RESOLUTION, AT ROOM TEMPERATURE
Descriptor:GALECTIN-3
Authors:Saraboji, K., Hakansson, M., Diehl, C., Nilsson, U.J., Leffler, H., Akke, M., Logan, D.T.
Deposit date:2011-06-28
Release date:2011-12-14
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:The Carbohydrate-Binding Site in Galectin-3 is Pre-Organized to Recognize a Sugar-Like Framework of Oxygens: Ultra-High Resolution Structures and Water Dynamics.
Biochemistry, 51, 2012
3ZXE
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CRYSTAL STRUCTURE OF HUMAN GALECTIN-7 IN COMPLEX WITH A GALACTOSE- BENZYLPHOSPHATE INHIBITOR
Descriptor:GALECTIN-7, METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY-3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALACTOPYRANOSIDE
Authors:Masuyer, G., Oberg, C.T., Leffler, H., Nilsson, U.J., Acharya, K.R.
Deposit date:2011-08-10
Release date:2011-11-30
Last modified:2012-01-25
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Inhibition Mechanism of Human Galectin-7 by a Novel Galactose-Benzylphosphate Inhibitor.
FEBS J., 279, 2012
3ZXF
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HIGH RESOLUTION STRUCTURE OF HUMAN GALECTIN-7
Descriptor:GALECTIN-7, ACETATE ION
Authors:Masuyer, G., Oberg, C.T., Leffler, H., Nilsson, U.J., Acharya, K.R.
Deposit date:2011-08-10
Release date:2011-11-30
Last modified:2012-01-25
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Inhibition Mechanism of Human Galectin-7 by a Novel Galactose-Benzylphosphate Inhibitor.
FEBS J., 279, 2012
4BLI
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GALECTIN-3C IN COMPLEX WITH BISAMIDO-THIOGALACTOSIDE DERIVATE 1
Descriptor:GALECTIN-3, (3-Deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Authors:Noresson, A.L., Oberg, C.T., Engstrom, O., Hakansson, M., Logan, D.T., Leffler, H., Nilsson, U.J.
Deposit date:2013-05-03
Release date:2014-05-21
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies
To be Published
4BLJ
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GALECTIN-3C IN COMPLEX WITH BISAMIDO-THIOGALACTOSIDE DERIVATE 2
Descriptor:GALECTIN-3, Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide
Authors:Noresson, A.L., Oberg, C.T., Engstrom, O., Hakansson, M., Logan, D.T., Leffler, H., Nilsson, U.J.
Deposit date:2013-05-03
Release date:2014-05-14
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies
To be Published
4BM8
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GALECTIN-3C IN COMPLEX WITH BISAMIDO-THIOGALACTOSIDE DERIVATE 3
Descriptor:GALECTIN-3, (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Authors:Noresson, A.L., Oberg, C.T., Engstrom, O., Hakansson, M., Logan, D.T., Leffler, H., Nilsson, U.J.
Deposit date:2013-05-07
Release date:2014-05-21
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (0.96 Å)
Cite:Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies
To be Published
5IUQ
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GALECTIN-3C IN COMPLEX WITH BISAMIDO-THIOGALACTOSIDE DERIVATIVE 4
Descriptor:Galectin-3, 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
Authors:Noresson, A.-L., Aurelius, O., Oberg, C.T., Engstrom, O., Sundin, A.P., Hakansson, M., Logan, D.T., Leffler, H., Nilsson, U.J.
Deposit date:2016-03-18
Release date:2017-03-29
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.121 Å)
Cite:Controlling protein:ligand complex conformation through tuning of arginine-arene interactions: Synthetic and structural studies with 3-benzamido-2-sulfo-galactosides as galectin-3 ligands
To Be Published
5ODY
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GALECTIN-3C IN COMPLEX WITH DITHIOGALACTOSIDE DERIVATIVE
Descriptor:Galectin-3, 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2017-07-07
Release date:2018-05-23
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
6EOG
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HUMAN GALECTIN-3C IN COMPLEX WITH A GALACTOSE DERIVATIVE
Descriptor:Galectin-3, (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, ...
Authors:Hakansson, M., Nilsson, U.J., Zetterberg, F., Logan, D.T.
Deposit date:2017-10-09
Release date:2018-08-22
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
ChemMedChem, 13, 2018
6EOL
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HUMAN GALECTIN-3C IN COMPLEX WITH A GALACTOSE DERIVATIVE
Descriptor:Galectin-3, THIOCYANATE ION, (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Authors:Hakansson, M., Nilsson, U.J., Zetterberg, F., Logan, D.T.
Deposit date:2017-10-09
Release date:2018-08-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions.
ChemMedChem, 13, 2018
6I74
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE 1
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (0.959 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I75
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE 2
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.171 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I76
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE-3
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I77
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE-4
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.219 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6I78
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GALECTIN-3C IN COMPLEX WITH SUBSTITUTED POLYFLUOROARYL MONOTHIOGALACTOSIDE DERIVATIVE 5
Descriptor:Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Authors:Kumar, R., Peterson, K., Nilsson, U.J., Logan, D.T.
Deposit date:2018-11-15
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
6QGE
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GALECTIN-3C IN COMPLEX WITH A PAIR OF ENANTIOMERIC LIGANDS: S ENANTIOMER
Descriptor:Galectin-3, (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
Authors:Manzoni, F., Verteramo, M.L., Oksanen, E., Nilsson, U.J., Logan, D.T.
Deposit date:2019-01-11
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
6QGF
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GALECTIN-3C IN COMPLEX WITH A PAIR OF ENANTIOMERIC LIGANDS: R ENANTIOMER
Descriptor:Galectin-3, (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
Authors:Manzoni, F., Verteramo, M.L., Oksanen, E., Nilsson, U.J., Logan, D.T.
Deposit date:2019-01-11
Release date:2019-01-23
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
2XG3
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HUMAN GALECTIN-3 IN COMPLEX WITH A BENZAMIDO-N-ACETYLLACTOSEAMINE INHIBITOR
Descriptor:Galectin-3, CHLORIDE ION, BENZAMIDE, ...
Authors:Diehl, C., Engstrom, O., Delaine, T., Hakansson, M., Genheden, S., Modig, K., Leffler, H., Ryde, U., Nilsson, U., Akke, M.
Deposit date:2010-05-30
Release date:2010-10-13
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3.
J. Am. Chem. Soc., 132, 2010
2WV8
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COMPLEX OF HUMAN DIHYDROOROTATE DEHYDROGENASE WITH THE INHIBITOR 221290
Descriptor:DIHYDROOROTATE DEHYDROGENASE, MITOCHONDRIAL, FLAVIN MONONUCLEOTIDE, ...
Authors:Walse, B., Svensson, B., Fritzson, I., Dahlberg, L., Wellmar, U., Al-Karadaghi, S.
Deposit date:2009-10-15
Release date:2010-08-25
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Inhibition of Human Dhodh by 4-Hydroxycoumarins, Fenamic Acids, and N-(Alkylcarbonyl)Anthranilic Acids Identified by Structure-Guided Fragment Selection.
Chemmedchem, 5, 2010
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