BioMed Research International / 2023 / Article / Tab 2 / Research Article
Structural Dynamics of P-Rex1 Complexed with Natural Leads Establishes the Protein as an Attractive Target for Therapeutics to Suppress Cancer Metastasis Table 2 Hydrogen occupancy analysis for top-1 and top-2 compounds based on MD simulation trajectories.
Donor Acceptor Occupancy (%) Top-1 ARG75-Side-NH2 LIG155-Side-N9 0.07 ARG77-Main-N LIG155-Side-N5 0.23 ARG77-Main-N LIG155-Side-N1 1.14 TYR59-Side-OH LIG155-Side-O27 0.05 LYS113-Side-NZ LIG155-Side-O27 0.02 TYR59-Side-OH LIG155-Side-O26 0.01 ASN110-Side-ND2 LIG155-Side-O27 0.49 SER41-Side-OG LIG155-Side-N5 0.50 LYS39-Side-NZ LIG155-Side-O27 0.01 LYS39-Side-NZ LIG155-Side-O26 0.01 GLN46-Side-NE2 LIG155-Side-N5 0.45 GLN46-Side-NE2 LIG155-Side-N1 0.09 LYS39-Side-NZ LIG155-Side-N9 0.01 SER41-Side-OG LIG155-Side-N1 0.08 LYS39-Side-NZ LIG155-Side-N5 0.04 GLN46-Side-NE2 LIG155-Side-O27 0.02 Top-2 ASN98-Side-ND2 LIG155-Side-N22 0.28 LIG155-Side-N25 ASN98-Side-OD1 0.24 SER41-Side-OG LIG155-Side-O33 0.04 LYS39-Side-NZ LIG155-Side-O33 0.06 LIG155-Side-O34 TRP116-Main-O 0.04 LIG155-Side-O34 ILE40-Main-O 0.02 HIE96-Side-NE2 LIG155-Side-F19 0.07 LIG155-Side-N25 ASP94-Side-OD1 0.01 LIG155-Side-N25 ASP94-Side-OD2 0.01 TYR95-Side-OH LIG155-Side-N22 0.02 HIE96-Side-NE2 LIG155-Side-N22 0.68 LIG155-Side-N25 ASN114-Side-OD1 0.13 TYR95-Side-OH LIG155-Side-O33 0.01 HIE96-Side-NE2 LIG155-Side-O33 0.01 LIG155-Side-O34 GLU86-Side-OE2 0.32 LIG155-Side-O34 GLU86-Side-OE1 0.05 HIE109-Side-NE2 LIG155-Side-F19 0.04 ASN114-Side-ND2 LIG155-Side-N25 0.01 ASN114-Side-ND2 LIG155-Side-N24 0.01 ASN114-Side-ND2 LIG155-Side-O33 0.06 LYS107-Side-NZ LIG155-Side-N22 0.05 LIG155-Side-N25 GLU86-Side-OE1 0.03