Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA

NIAID Data Ecosystem2026-05-01 收录

蛋白质-配体相互作用

细菌凝集素

数据链接：

https://www.rcsb.org/structure/4YW6 数据链接链接失效反馈

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资源简介：

Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA

创建时间：

2024-01-10

Calculated and experimental mutational energies (kcal/mol) of the receptor mutants.

分子动力学模拟

蛋白质-配体相互作用

aDistance dependent dielectric constant minimization (DDDCM). The standard deviations of the mutational energies were computed using 15 frames.bExplicit water minimization (EWM). The standard deviatio

Figshare2015-12-02 更新50

Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide

药物靶点识别

蛋白质-配体相互作用

Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide Descriptor: (S)-5-(1-acetyl-2-cyclopropyl-4-

Protein Data Bank Japan2024-05-08 更新20

Protein preparation (1LPB), docked structures of Bromhexine and Orlistat to Pancreatic Lipase, and MD simulations trajectories in 3 replicas.

药物虚拟筛选

蛋白质-配体相互作用

Data set contains 3 folders: 1) Protein preparation (1LPB) 2) XP Docking of Bromhexine and Orlistat 3) MD Simulation of Bromhexine and Orlistat (3 replicates)

Zenodo2024-11-04 更新00

Endopolygalacturonase I from Stereum purpureum complexed with a galacturonate at 1.00 A resolution.

晶体结构解析

蛋白质-配体相互作用

Endopolygalacturonase I from Stereum purpureum complexed with a galacturonate at 1.00 A resolution. Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ENDOPOLYGALACTURONASE, ... Autho

Protein Data Bank Japan2024-11-20 更新30

Crystal structure of the archaeal asparagine synthetase A complexed with L-Aspartic acid and Adenosine triphosphate

酶结构解析

蛋白质-配体相互作用

Crystal structure of the archaeal asparagine synthetase A complexed with L-Aspartic acid and Adenosine triphosphate

NIAID Data Ecosystem10