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