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.
Search related documents:
Co phrase search for related documents- bind affinity and crystal structure: 1, 2, 3, 4, 5, 6
- bind affinity and homology model: 1, 2, 3, 4, 5
- bind affinity and homology structure: 1, 2, 3
- bind affinity and MD simulation: 1, 2, 3, 4, 5
- bind affinity and model quality: 1
- bind affinity and RBD binding: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12
- bind interface and MD simulation: 1, 2
- bind interface and RBD binding: 1, 2, 3, 4, 5, 6, 7, 8, 9
- bind mode and crystal structure: 1
- bind mode and RBD binding: 1
- binding interface and chain orientation: 1
- binding interface and conformational change: 1, 2, 3
- binding interface and crystal structure: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33
- binding interface and homology model: 1, 2, 3, 4, 5
- binding interface and MD simulation: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13
- binding interface and RBD binding: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75
- binding interface and relative movement: 1
- binding interface and water molecule: 1
- binding interface and water molecule role: 1
Co phrase search for related documents, hyperlinks ordered by date