Selected article for: "crystal structure and RBD structure"
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_18
    Snippet: The homology structure of the CoV2-RBD/ACE2 was compared to both the SARS-RBD/ACE2 crystal structure and the newly resolved crystal structure of the CoV2-RBD/ACE2. The results indicated that the homology model is accurate, especially at the binding interface. The MD simulations further refined the side chain orientations to improve the model quality. The simulation data confirmed the highly stable binding between the CoV2-RBD and the ACE2, in spi.....
    Document: The homology structure of the CoV2-RBD/ACE2 was compared to both the SARS-RBD/ACE2 crystal structure and the newly resolved crystal structure of the CoV2-RBD/ACE2. The results indicated that the homology model is accurate, especially at the binding interface. The MD simulations further refined the side chain orientations to improve the model quality. The simulation data confirmed the highly stable binding between the CoV2-RBD and the ACE2, in spite of the conformational changes of the ACE2. The relative movement between the CoV2-RBD and the ACE2 mainly exhibited as a swinging motion pivoted at the binding interface. Simulations also revealed the roles of water molecules in the binding of the RBD to the ACE2 receptor. The MD simulation of complex with ACE2 mutants suggested that mutation to the ACE2 helix-1 and the K353 can alter the binding modes and binding affinity.

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