Selected article for: "active site and binding affinity"
Author: Kuban-Jankowska, Alicja; Sahu, Kamlesh K; Niedzialkowski, Pawel; Gorska, Magdalena; Tuszynski, Jack A; Ossowski, Tadeusz; Wozniak, Michal
Title: Redox process is crucial for inhibitory properties of aurintricarboxylic acid against activity of YopH: virulence factor of Yersinia pestis
  • Document date: 2015_7_22
    • ID: 1irvzt8v_24
    Snippet: ATA and natural substrate phosphotyrosine (pTyr) molecules were docked into the 3D structure of YopH in order to investigate the possible binding conformation and affinity. We performed blind flexible docking and retained top 30 conformations from docking runs. In all 30 conformations pTyr and ATA are bound to the active site of YopH, as shown in Figure 5A for phosphotyrosine and Figure 5B for ATA. The docking studies showed that ATA can be easil.....
    Document: ATA and natural substrate phosphotyrosine (pTyr) molecules were docked into the 3D structure of YopH in order to investigate the possible binding conformation and affinity. We performed blind flexible docking and retained top 30 conformations from docking runs. In all 30 conformations pTyr and ATA are bound to the active site of YopH, as shown in Figure 5A for phosphotyrosine and Figure 5B for ATA. The docking studies showed that ATA can be easily accommodated inside the binding site and binds specifically in a catalytic center of YopH, in a similar manner to that of the natural substrate, phosphotyrosine ( Figure 5A , 5B).

    Search related documents:
    Co phrase search for related documents
    • active site and binding conformation: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15
    • active site and catalytic center: 1, 2, 3, 4, 5
    • active site and docking run: 1
    • active site and docking study: 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
    • active site and flexible docking: 1, 2, 3, 4, 5, 6
    • active site and natural substrate: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12
    • bind site and docking run: 1
    • bind site and docking study: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11
    • bind site and flexible docking: 1, 2
    • bind site and natural substrate: 1, 2, 3
    • binding conformation and docking study: 1, 2, 3, 4, 5, 6
    • binding conformation and natural substrate: 1, 2
    • blind flexible docking and flexible docking: 1, 2
    • docking run and flexible docking: 1
    • docking study and flexible docking: 1, 2, 3
    • flexible docking and natural substrate: 1
    • natural substrate and phosphotyrosine natural substrate: 1
    • natural substrate phosphotyrosine and phosphotyrosine natural substrate: 1