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PDB: 118 件
6RZI
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BU of 6rzi by Molmil
Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:1(Hydrogen)
分子名称: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION
著者Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T.
登録日2019-06-13
公開日2020-07-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.095 Å)
主引用文献Thermodynamic studies of halogen-bond interactions in galectin-3
to be published
6RZJ
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BU of 6rzj by Molmil
Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:2(Fluorine)
分子名称: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION
著者Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T.
登録日2019-06-13
公開日2020-07-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.097 Å)
主引用文献Thermodynamic studies of halogen-bond interactions in galectin-3
to be published
6EXY
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BU of 6exy by Molmil
Neutron crystal structure of perdeuterated galectin-3C in complex with glycerol
分子名称: GLYCEROL, Galectin-3
著者Manzoni, F, Schrader, T.E, Ostermann, A, Oksanen, E, Logan, D.T.
登録日2017-11-10
公開日2018-09-12
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (1.1 Å), X-RAY DIFFRACTION
主引用文献Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018
6QLU
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BU of 6qlu by Molmil
Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-8
分子名称: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2019-02-01
公開日2019-07-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
8ITX
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BU of 8itx by Molmil
Crystal structure of human Galectin-3 in complex with small molecule inhibitor
分子名称: 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ...
著者Jinal, S, Ghosh, K.
登録日2023-03-23
公開日2024-03-27
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
5IUQ
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BU of 5iuq by Molmil
Galectin-3c in complex with Bisamido-thiogalactoside derivative 4
分子名称: 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, Galectin-3
著者Noresson, A.-L, Aurelius, O, Oberg, C.T, Engstrom, O, Sundin, A.P, Hakansson, M, Logan, D.T, Leffler, H, Nilsson, U.J.
登録日2016-03-18
公開日2017-03-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.121 Å)
主引用文献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
8PBF
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BU of 8pbf by Molmil
Galectin-3C in complex with a triazolesulfane derivative
分子名称: (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-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, THIOCYANATE ION
著者Kumar, R, Mahanti, M.
登録日2023-06-09
公開日2023-11-08
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds.
J.Med.Chem., 66, 2023
5ODY
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BU of 5ody by Molmil
Galectin-3C in complex with dithiogalactoside derivative
分子名称: 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, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2017-07-07
公開日2018-05-23
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.149 Å)
主引用文献Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
6I78
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BU of 6i78 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 5
分子名称: (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, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2018-11-15
公開日2019-01-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献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
6QLT
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BU of 6qlt by Molmil
Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative-7
分子名称: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, DI(HYDROXYETHYL)ETHER, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2019-02-01
公開日2019-07-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
4JCK
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BU of 4jck by Molmil
Galectin-3 carbohydrate recognition domain in complex with thioditaloside
分子名称: CHLORIDE ION, Galectin-3, beta-D-talopyranose-(1-1)-1-thio-beta-D-talopyranose
著者Bum-Erdene, K, Blanchard, H.
登録日2013-02-22
公開日2013-07-31
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Investigation into the feasibility of thioditaloside as a novel scaffold for galectin-3-specific inhibitors.
Chembiochem, 14, 2013
6QGE
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BU of 6qge by Molmil
Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer
分子名称: (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, Galectin-3
著者Manzoni, F, Verteramo, M.L, Oksanen, E, Nilsson, U.J, Logan, D.T.
登録日2019-01-11
公開日2019-01-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.
J. Am. Chem. Soc., 141, 2019
6I75
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BU of 6i75 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 2
分子名称: (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, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2018-11-15
公開日2019-01-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.171 Å)
主引用文献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
6QLO
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BU of 6qlo by Molmil
Galectin-3C in complex with substituted fluoroaryltriazole monothiogalactoside derivative 1
分子名称: (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2019-02-01
公開日2019-07-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions.
Chemmedchem, 14, 2019
4R9C
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BU of 4r9c by Molmil
Crystal structure of Human galectin-3 CRD in complex with lactose (pH 7.5, PEG6000)
分子名称: Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose
著者Su, J.Y.
登録日2014-09-04
公開日2015-03-11
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献The water network in galectin-3 ligand binding site guides inhibitor design.
Acta Biochim.Biophys.Sin., 47, 2015
4R9A
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BU of 4r9a by Molmil
Crystal structure of Human galectin-3 CRD in complex with lactose (pH 7.0, PEG4000)
分子名称: Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose
著者Su, J.Y.
登録日2014-09-04
公開日2015-03-11
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.197 Å)
主引用文献The water network in galectin-3 ligand binding site guides inhibitor design.
Acta Biochim.Biophys.Sin., 47, 2015
6I76
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BU of 6i76 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-3
分子名称: (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, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2018-11-15
公開日2019-01-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献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
6EOG
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BU of 6eog by Molmil
Human galectin-3c in complex with a galactose derivative
分子名称: (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, Galectin-3, ...
著者Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T.
登録日2017-10-09
公開日2018-08-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献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
2XG3
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BU of 2xg3 by Molmil
Human galectin-3 in complex with a benzamido-N-acetyllactoseamine inhibitor
分子名称: BENZAMIDE, CHLORIDE ION, Galectin-3, ...
著者Diehl, C, Engstrom, O, Delaine, T, Hakansson, M, Genheden, S, Modig, K, Leffler, H, Ryde, U, Nilsson, U, Akke, M.
登録日2010-05-30
公開日2010-10-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3.
J. Am. Chem. Soc., 132, 2010
4R9B
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BU of 4r9b by Molmil
Crystal structure of Human galectin-3 CRD in complex with lactose (pH 7.0, PEG 6000)
分子名称: Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose
著者Su, J.Y.
登録日2014-09-04
公開日2015-03-11
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献The water network in galectin-3 ligand binding site guides inhibitor design.
Acta Biochim.Biophys.Sin., 47, 2015
5OAX
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BU of 5oax by Molmil
Galectin-3c in complex with thiogalactoside derivate
分子名称: 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, Galectin-3
著者Nilsson, U.J, Peterson, K, Hakansson, M, Logan, D.T.
登録日2017-06-25
公開日2018-05-02
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
4BLJ
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BU of 4blj by Molmil
Galectin-3c in complex with Bisamido-thiogalactoside derivate 2
分子名称: Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide, GALECTIN-3
著者Noresson, A.L, Oberg, C.T, Engstrom, O, Hakansson, M, Logan, D.T, Leffler, H, Nilsson, U.J.
登録日2013-05-03
公開日2014-05-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies
To be Published
7RH4
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BU of 7rh4 by Molmil
Co-crystallization of human galectin-3 CRD complex with Methyl 2-O-(2-nitro-4-fluoro)-benzoyl-3-O-toluoyl-b-D-talopyranoside
分子名称: CHLORIDE ION, Galectin-3, methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
著者Collins, P.M, Kishor, C, Blanchard, H.
登録日2021-07-16
公開日2022-07-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.201 Å)
主引用文献Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
J.Med.Chem., 65, 2022
6I77
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BU of 6i77 by Molmil
Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4
分子名称: (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, Galectin-3
著者Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
登録日2018-11-15
公開日2019-01-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.219 Å)
主引用文献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
8ITZ
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BU of 8itz by Molmil
Crystal structure of human Galectin-3 in complex with small molecule inhibitor
分子名称: 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ...
著者Jinal, S, Amit, K, Ghosh, K.
登録日2023-03-23
公開日2024-03-27
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published

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件を2024-07-17に公開中

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