Table 1 Dynamic hydrogen bond interactions of MRTX1133 at KRASG12D binding site over the 450 ns MD simulation.

From: Characterization of the binding of MRTX1133 as an avenue for the discovery of potential KRASG12D inhibitors for cancer therapy

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

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