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Table 2 Molecular interactions present in the docked poses and the amino acids involved

From: Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties

SN H bond Bond length (Å) for H bond C–H bond Alkyl Pi-alkyl Pi-Pi Pi-cation Pi-sulfur/sigma Halo-bond
28 CYS532
CYS532
ASP594
CYS532
2.43662
2.28681
2.80928
2.22688
ASP594 VAL502
LEU505
ILE527
LYS483
LEU505
ILE527
LYS483
LEU514
VAL471
ALA481
LEU514
CYS532
VAL471
TRP531
PHE583
PHE583
   GLU501
N1 CYS532
CYS532
GLY596
CYS532
2.32682
2.28851
2.81173
2.25834
  LYS483
VAL502
LEU505
ILE527
PHE468
PHE498
LEU505
LYS483
LEU514
VAL471
ALA481
LEU514
CYS532
VAL471
ALA481
TRP531
PHE583
PHE583
  ILE527 GLU501
ASP594
N2 SER536
ASP594
ILE527
2.81389
1.5465
2.40925
SER535
GLY593
GLY534
  VAL471
ALA481
CYS532
VAL471
ALA481
LYS483
LEU514
LYS483
LEU514
TRP531 LYS483 GLY534  
N3 ASP594
PHE595
GLY596
GLY534
2.49798
2.78101
1.90411
2.04787
SER535
GLY593
ASP594
GLY596
HIS539
LEU505
ILE527
LYS483
ILE527
LYS483
LEU514
ALA481
CYS532
PHE583 LYS483   
Vem CYS532
GLY596
GLN530
1.69013
2.06126
1.74262
ASP594
GLY596
CYS532
THR529
LEU505
ILE527
PHE595
LYS483
ALA481
LEU514
CYS532
ALA481
CYS532
TRP531
PHE583
LYS483   ALA481
  1. H bond hydrogen bond, C–H bond carbon hydrogen bond, Halo-bond halogen bond