5OMP
 
 | | Human FKBP5 protein | | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, SULFATE ION | | 著者 | Kumar, R, Moche, M, Winblad, B, Pavlov, P. | | 登録日 | 2017-08-01 | | 公開日 | 2017-11-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51.
Sci Rep, 7, 2017
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7W61
 | | Crystal structure of farnesol dehydrogenase from Helicoverpa armigera | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Farnesol dehydrogenase, ... | | 著者 | Kumar, R, Das, J, Mahto, J.K, Sharma, M, Kumar, P, Sharma, A.K. | | 登録日 | 2021-12-01 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystal structure and molecular characterization of NADP + -farnesol dehydrogenase from cotton bollworm, Helicoverpaarmigera.
Insect Biochem.Mol.Biol., 147, 2022
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5NJX
 | | Human FKBP51 protein in complex with C-terminal peptide of Human HSP 90-alpha | | 分子名称: | HSP90AA1 protein, Peptidyl-prolyl cis-trans isomerase FKBP5, SULFATE ION | | 著者 | Kumar, R, Moche, M, Winblad, B, Pavlov, P. | | 登録日 | 2017-03-30 | | 公開日 | 2017-11-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51.
Sci Rep, 7, 2017
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6QLT
 | | 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
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6QLO
 | | 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
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6QLQ
 | | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 4 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 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 (1.079 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
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6QLR
 | | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 5 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-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 | 2019-08-28 | | 実験手法 | X-RAY DIFFRACTION (0.97 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
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6QLN
 | | Galectin-3C in complex with fluoroaryl triazole monothiogalactoside derivative 2 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-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 | 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 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
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6QLS
 | | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 6 | | 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-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol, 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 (1.047 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
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6QLP
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 3 | | 分子名称: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]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 (1.081 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
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6QLU
 | | 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
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5IQW
 | | 1.95A resolution structure of Apo HasAp (R33A) from Pseudomonas aeruginosa | | 分子名称: | ACETATE ION, CADMIUM ION, Heme acquisition protein HasAp | | 著者 | Kumar, R, Lovell, S, Battaile, K.P, Yao, H, Rivera, M. | | 登録日 | 2016-03-11 | | 公開日 | 2016-04-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.
Biochemistry, 55, 2016
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5IQX
 | | 1.05A resolution structure of Holo HasAp (R33A) from Pseudomonas aeruginosa | | 分子名称: | D-MALATE, Heme acquisition protein HasAp, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Kumar, R, Lovell, S, Battaile, K.P, Yao, H, Rivera, M. | | 登録日 | 2016-03-11 | | 公開日 | 2016-04-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.
Biochemistry, 55, 2016
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4JES
 | | 1.6A resolution Apo structure of the hemophore HasA from Yersinia pestis (Hexagonal Form) | | 分子名称: | HEXAETHYLENE GLYCOL, Hemophore HasA, MALONATE ION, ... | | 著者 | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | | 登録日 | 2013-02-27 | | 公開日 | 2013-04-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.
Biochemistry, 52, 2013
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4JET
 | | 2.2A resolution structure of Holo hemophore HasA from Yersinia pestis | | 分子名称: | CHLORIDE ION, Hemophore HasA, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | | 登録日 | 2013-02-27 | | 公開日 | 2013-04-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.
Biochemistry, 52, 2013
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4JER
 | | 1.1A resolution Apo structure of the hemophore HasA from Yersinia pestis (Tetragonal Form) | | 分子名称: | Hemophore HasA, SODIUM ION | | 著者 | Kumar, R, Lovell, S, Battaile, K.P, Rivera, M. | | 登録日 | 2013-02-27 | | 公開日 | 2013-04-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.
Biochemistry, 52, 2013
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6I75
 | | 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
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6I74
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 1 | | 分子名称: | (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, 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 (0.959 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
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6I76
 | | 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
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6I77
 | | 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
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6I78
 | | 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
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7EVA
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5ODY
 | | 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
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8PF9
 | | 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-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ... | | 著者 | Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T. | | 登録日 | 2023-06-15 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.09 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
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8PFF
 | | Galectin-3C in complex with a triazolesulfone 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-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ... | | 著者 | Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T. | | 登録日 | 2023-06-15 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.08 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
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