AroCageDB: A Web-Based Resource for Aromatic Cage Binding Sites and Their Intrinsic Ligands
| Autor: | Yue Feng, Aurélien F. A. Moumbock, Dan Wang, Jianyu Li, Qianqing Xu, Ammar Qaseem, Stefan Günther |
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| Rok vydání: | 2021 |
| Předmět: |
Internet
Binding Sites Computer science Drug discovery General Chemical Engineering Proteins Context (language use) General Chemistry computer.file_format Computational biology Library and Information Sciences Ligands Protein Data Bank Computer Science Applications User-Computer Interface Molecular recognition Structural biology Binding site Databases Protein Structural motif Interactive visualization computer |
| Zdroj: | Journal of Chemical Information and Modeling. 61:5327-5330 |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/acs.jcim.1c00927 |
| Popis: | 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/. |
| Databáze: | OpenAIRE |
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