AroCageDB: A Web-Based Resource for Aromatic Cage Binding Sites and Their Intrinsic Ligands

被引：4

作者：

Li, Jianyu ^{[1
]}

Moumbock, Aurelien F. A. ^{[1
]}

Qaseem, Ammar ^{[1
]}

Xu, Qianqing ^{[1
]}

Feng, Yue ^{[1
]}

Wang, Dan ^{[1
]}

Guenther, Stefan ^{[1
]}

机构：

[1] Albert Ludwigs Univ Freiburg, Inst Pharmaceut Sci, Fac Chem & Pharm, D-79104 Freiburg, Germany

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2021年 / 61卷 / 11期

基金：

新加坡国家研究基金会;

关键词：

PROTEIN; MOLECULES;

D O I：

10.1021/acs.jcim.1c00927

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

While aromatic cages have extensively been investigated in the context of structural biology, molecular recognition, and drug discovery, there exist to date no comprehensive resource for proteins sharing this conserved structural motif. To this end, we parsed the Protein Data Bank and thus constructed the Aromatic Cage Database (AroCageDB), a database for investigating the binding pocket descriptors and ligand binding space of aromatic-cage-containing proteins (ACCPs). AroCageDB contains 487 unique ACCPs bound to 890 unique ligands, for a total of 1636 complexes. This web-accessible database provides a user-friendly interface for the interactive visualization of ligand-bound ACCP structures, with a variety of search options that will open up opportunities for structural analyses and drug discovery campaigns. AroCageDB is freely available at http://www.pharmbioinf.uni-freiburg.de/arocagedb/.

引用

页码：5327 / 5330

页数：4

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