Selected article for: "binding interface and RBD binding"
Author: Cecylia S. Lupala; Xuanxuan Li; Jian Lei; Hong Chen; Jianxun Qi; Haiguang Liu; Xiao-dong Su
Title: Computational simulations reveal the binding dynamics between human ACE2 and the receptor binding domain of SARS-CoV-2 spike protein
  • Document date: 2020_3_27
    • ID: kifqgskc_25
    Snippet: In three simulations of the CoV2-RBD/ACE2 systems, the binding interface was highly stable, exhibiting very small conformational changes, especially for the interfacing residues of the ACE2 protein. The RMSD for the residues at the RBD binding interface is 0.85Ã… (+/-0.13Ã…) on average. Side chain atom positions were refined to form more favorable interactions (Figure 2d ). One outstanding example is the K31 side-chain, which pointed in the wrong.....
    Document: In three simulations of the CoV2-RBD/ACE2 systems, the binding interface was highly stable, exhibiting very small conformational changes, especially for the interfacing residues of the ACE2 protein. The RMSD for the residues at the RBD binding interface is 0.85Ã… (+/-0.13Ã…) on average. Side chain atom positions were refined to form more favorable interactions (Figure 2d ). One outstanding example is the K31 side-chain, which pointed in the wrong orientation in the predicted structure, was quickly refined to the correct orientation, consistent with the crystal structure (right panel of Figure 2d ).

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