7DF6
 
 | | Mouse Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor | | 分子名称: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, Galectin-3 | | 著者 | Ghosh, K, Kumar, A. | | 登録日 | 2020-11-06 | | 公開日 | 2021-06-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
J.Med.Chem., 64, 2021
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7CXC
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8IU1
 | | Crystal structure of mouse 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, Galectin-3, MAGNESIUM ION | | 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 (1.97 Å) | | 主引用文献 | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
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7CXB
 | | Structure of mouse Galectin-3 CRD in complex with TD-139 belonging to P6522 space group. | | 分子名称: | 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, CHLORIDE ION, Galectin-3 | | 著者 | Kumar, A. | | 登録日 | 2020-09-01 | | 公開日 | 2021-09-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
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8ILU
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | 分子名称: | (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, SODIUM ION, ... | | 著者 | Kumar, A, Jinal, S, Raman, S, Ghosh, K. | | 登録日 | 2023-03-04 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-09-25 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Identification of benzothiazole derived monosaccharides as potent, selective, and orally bioavailable inhibitors of human and mouse galectin-3; a rare example of using a S···O binding interaction for drug design.
Bioorg.Med.Chem., 101, 2024
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4RL7
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8PPN
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1A3K
 | | X-RAY CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-3 CARBOHYDRATE RECOGNITION DOMAIN (CRD) AT 2.1 ANGSTROM RESOLUTION | | 分子名称: | GALECTIN-3, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Seetharaman, J, Kanigsberg, A, Slaaby, R, Leffler, H, Barondes, S.H, Rini, J.M. | | 登録日 | 1998-01-22 | | 公開日 | 1998-07-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | X-ray crystal structure of the human galectin-3 carbohydrate recognition domain at 2.1-A resolution.
J.Biol.Chem., 273, 1998
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4XBN
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8BZ3
 | | Structure od the carbohydrate reconition domain of Gal3 in comples with SAF-2-010 | | 分子名称: | Galectin-3, [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate | | 著者 | Medrano, F.J, Romero, A. | | 登録日 | 2022-12-14 | | 公開日 | 2023-03-01 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Selectively Modified Lactose and N -Acetyllactosamine Analogs at Three Key Positions to Afford Effective Galectin-3 Ligands.
Int J Mol Sci, 24, 2023
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6B8K
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2XG3
 | | 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
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7DF5
 | | Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor | | 分子名称: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, CHLORIDE ION, Galectin-3, ... | | 著者 | Ghosh, K, Kumar, A. | | 登録日 | 2020-11-06 | | 公開日 | 2021-06-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
J.Med.Chem., 64, 2021
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6ZVF
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7CXA
 | | Structure of human Galectin-3 CRD in complex with TD-139 belonging to P31 space group. | | 分子名称: | 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, CHLORIDE ION, Galectin-3 | | 著者 | Kumar, A. | | 登録日 | 2020-09-01 | | 公開日 | 2021-09-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3.
Glycobiology, 31, 2021
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1KJL
 | | High Resolution X-Ray Structure of Human Galectin-3 in complex with LacNAc | | 分子名称: | BROMIDE ION, CHLORIDE ION, Galectin-3, ... | | 著者 | Sorme, P, Arnoux, P, Kahl-Knutsson, B, Leffler, H, Rini, J.M, Nilsson, U.J. | | 登録日 | 2001-12-04 | | 公開日 | 2005-04-12 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | 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
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6Y4C
 | | Structure of galectin-3C in complex with lactose determined by serial crystallography using an XtalTool support | | 分子名称: | CHLORIDE ION, Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | 著者 | Shilova, A, Hakansson, M, Welin, M, Kovacic, R, Mueller, U, Logan, D.T. | | 登録日 | 2020-02-20 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Current status and future opportunities for serial crystallography at MAX IV Laboratory.
J.Synchrotron Radiat., 27, 2020
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9FDB
 | | Co-crystal structure of Galectin-3 with an inhibitor | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-cyclopropyl-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, THIOCYANATE ION | | 著者 | Mac Sweeney, A. | | 登録日 | 2024-05-16 | | 公開日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 2025
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9FDC
 | | Co-crystal structure of Galectin-3 with an inhibitor | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{N}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, NONAETHYLENE GLYCOL, ... | | 著者 | Mac Sweeney, A. | | 登録日 | 2024-05-16 | | 公開日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 2025
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7XFA
 | | Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor | | 分子名称: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | 著者 | Shukla, J, Raman, S, Ghosh, K. | | 登録日 | 2022-04-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | | 主引用文献 | Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3.
J.Med.Chem., 65, 2022
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1KJR
 | | Crystal Structure of the human galectin-3 CRD in complex with a 3'-derivative of N-Acetyllactosamine | | 分子名称: | 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE, CHLORIDE ION, Galectin-3, ... | | 著者 | Sorme, P, Arnoux, P, Kahl-Knutsson, B, Leffler, H, Rini, J.M, Nilsson, U.J. | | 登録日 | 2001-12-05 | | 公開日 | 2005-04-12 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | 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
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6Y78
 | | Structure of galectin-3C in complex with lactose determined by serial crystallography using a silicon nitride membrane support | | 分子名称: | Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | 著者 | Hakansson, M, Welin, M, Shilova, A, Kovacic, R, Mueller, U, Logan, D.T. | | 登録日 | 2020-02-28 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Current status and future opportunities for serial crystallography at MAX IV Laboratory.
J.Synchrotron Radiat., 27, 2020
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7BE3
 | | Human Galectin-3 in complex with LacdiNAc | | 分子名称: | 2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | 著者 | Trovao, F, Carvalho, A.L. | | 登録日 | 2020-12-22 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Structural Insights into the Molecular Recognition Mechanism of the Cancer and Pathogenic Epitope, LacdiNAc by Immune-Related Lectins.
Chemistry, 27, 2021
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7ZQX
 | | Human galectin-3c in complex with a galactose derivative | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, GLYCEROL, ... | | 著者 | Zetterberg, F, Nilsson, U.J, Hakansson, M, Logan, D.T. | | 登録日 | 2022-05-03 | | 公開日 | 2022-11-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Discovery and Optimization of the First Highly Effective and Orally Available Galectin-3 Inhibitors for Treatment of Fibrotic Disease.
J.Med.Chem., 65, 2022
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3T1L
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