Table 1.

Dynamic hydrogen bond interactions of MRTX1133 at KRAS^G12D binding site over the 450 ns MD simulation.

Compounds	H-acceptor	H-donor	Occupancy (%)	Average distance (Å)
MRTX1133	ASP69-OD1	MRTX1133-HO02	99.7	2.59
	ASP12-OD1	MRTX1133-HN02	65.4	2.80
	GLY60-O	MRTX1133-HN03	53.9	2.82
	GLU62-OE1	MRTX1133-H06	50.1	2.79
	THR58-O	MRTX1133-HN03	43.4	2.80
	MRTX1133-N01	HIS95-HE2	39.9	2.91
	MRTX1133-N03	ARG68-HH11	20.5	2.91
	MRTX1133-F01	GLN99-HE22	10.2	2.88
	GLU63-O	MRTX1133-H02	5.0	2.90
	MRTX1133-O02	SER65-H	2.5	2.74
	MRTX1133-N01	TYR64-HH	0.9	2.95
	ALA59-O	MRTX1133-HN03	0.7	2.87
	MRTX1133-N02	TYR96-HH	0.5	2.83
	MRTX1133-F02	LYS88-HZ3	0.2	2.90