Binding site contacts of compound 23a, 28b, and substrate into MurC.

NIAID Data Ecosystem2026-05-01 收录

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https://figshare.com/articles/dataset/Binding_site_contacts_of_compound_23a_28b_and_substrate_into_MurC_/25462118 数据链接链接失效反馈

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Binding site contacts of compound 23a, 28b, and substrate into MurC.

创建时间：

2024-03-22

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

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

Non-bonded interactions of the docked complexes after the 100-ns simulation time, where H, PS, PA, and A represent hydrogen, pi-sulfur, pi-alkyl, and alkyl bonds, respectively.

分子动力学模拟

蛋白质-配体相互作用

Non-bonded interactions of the docked complexes after the 100-ns simulation time, where H, PS, PA, and A represent hydrogen, pi-sulfur, pi-alkyl, and alkyl bonds, respectively.

Figshare2022-08-23 更新00

CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS

蛋白质-配体相互作用

凝血酶抑制剂

CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS

NIAID Data Ecosystem30

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

Binding site contacts of compound 23a, 28b, and substrate into MurC.

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