Skip to main content

Table 2 Molecular interactions present in the selected complexes and the amino acids involved

From: In silico evaluation of some 4-(quinolin-2-yl)pyrimidin-2-amine derivatives as potent V600E-BRAF inhibitors with pharmacokinetics ADMET and drug-likeness predictions

Complex

Hbond

Hbond-length

Carbon-Hbond

Alkyl

Pi-Alkyl

Pi-Pi

Pi-cation

Pi-sulfur

Halo-bond

5

LYS483

ASP594

GLY596

CYS532

GLU533

2.40188

2.41834

2.85749

2.12511

3.02445

ASP594

GLN530

ALA481

ILE527

LYS483

ALA481

LEU514

CYS532

LYS483

LEU514

PHE583

PHE583

PHE583

LYS483

CYS532

ILE527

9

LYS483

ASP594

GLY596

CYS532

2.50055

2.7364

2.74485

2.07217

LYS483

ASP594

GLN530

LEU505

ILE527

PHE583

ALA481

LEU514

LYS483

PHE583

PHE583

PHE583

 

CYS532

CYS532

ASP594

10

LYS483

ASP594

ASP594

2.67517

2.52033

1.73749

LYS483

LYS483

LYS483

ASP594

ALA481

LEU514

VAL471

PHE468

PHE583

PHE583

LYS483

ILE527

LEU505

ILE527

VAL471

LEU514

PHE595

LYS483

 

ASN581

ASP594

ASP594

11

LYS483

ASP594

ASP594

2.24422

2.48517

1.79414

ASP594

 

LYS483

ILE527

LEU505

VAL471

ALA481

LYS483

ALA481

TRP531

LYS483

CYS532

 

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