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Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV1

NIAID Data Ecosystem2026-05-02 收录

蛋白质-配体复合物结构

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资源简介：

Cholera Toxin B-Pentamer Complexed With Bivalent Nitrophenol-Galactoside Ligand BV1

应用场景：

创建时间：

2024-10-30

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抗癌药物结合特性

Comparison of binding properties of vinblastine obtained from molecular docking using Autodock and experiments.

Figshare2013-10-04 更新10

Docking of native peptide (CRIPT) to bound structures and the best clustered one obtained from PRS.

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肽段结构预测

aRMSD values between the top scoring pose in Ångstroms measured over all heavy atoms of the peptide and the peptide's position in the crystal structure.

NIAID Data Ecosystem10

The results of the MM-GBSA analysis and XP docking as additional materials. Based on the XP docking results, compounds having an XP Gscore < −6 were chosen for MM-GBSA analysis.

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结合自由能

The results of the MM-GBSA analysis and XP docking as additional materials. Based on the XP docking results, compounds having an XP Gscore < −6 were chosen for MM-GBSA analysis.

NIAID Data Ecosystem00

Hydrogen Bonding Penalty upon Ligand Binding

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药物结合自由能计算

Ligand binding involves breakage of hydrogen bonds with water molecules and formation of new hydrogen bonds between protein and ligand. In this work, the change of hydrogen bonding energy in the bindi

Figshare2016-01-18 更新10

Bioinformatic data set_Omilla

网络药理学

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Investigating the potential mechanisms of ASR in treating atherosclerosis using network pharmacology and molecular docking

Figshare2024-10-11 更新10