Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2021 Oct 21;90(5):1081–1089. doi: 10.1002/prot.26260

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© 2021 Wiley Periodicals LLC.

This article is being made freely available through PubMed Central as part of the COVID-19 public health emergency response. It can be used for unrestricted research re-use and analysis in any form or by any means with acknowledgement of the original source, for the duration of the public health emergency.

PMC Copyright notice

MD simulation of B19 in Mpro. (A) Illustration of the MD system. The two monomers (gray and purple) in Mpro are in the cartoon representation. B19 is in the van der Waals sphere representation. Water is shown transparently. K⁺ and Cl⁻ ions are colored in tan and cyan, respectively. (B, C) The equilibrated conformation of B19 in the active site of Mpro. Mpro is in the surface representation (B) and in the cartoon representation (C)