Table 1 Two of the possible candidates to stabilize the KRas4B-PDE6δ complex. Results obtained from the virtual selection analysis in heterodimeric crystallographic complex

Structure

IUPAQ

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[4-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

3-(2-{[1-(4-chlorophenyl)ethyl]amino}acetamido)-N-cyclopropylbenzamide

Formula/Molecular weight (g/mol)

C₂₄H₂₄ClN₅O₄/481.9

C₂₀H₂₂ClN₃O₂/371.9

Docking score (kcal/mol)

−15,2

−13,8

Hydrogen bond (kcal/mol) PDE6δ::Compound::

LEU 105 (−0,42) GLU 107 (− 0,3)

GLU 107 (− 2,63)

Hydrogen bond (kcal/mol) KRas4B::Compound

GLY 15 (− 0,285)

SER 17 (− 0,25)

GLU 31 (− 0,3)

GLU 37 (− 0,8)

ASP 38 (− 1,75)

ASP 57 (− 7,1)

GLY 60 (− 1,66)

MET 169 (− 0,275)

LYS 177 (− 0,5)

LYS 179 (− 0,2)

SER 17 (0,1)

ASP 30 (− 0,1)

MET 169 (− 0,6)

ASP 172 (− 0,42)

LYS 177(− 0,2)

LYS 178 (− 2,3)

Ionic bond (Å)

ASP 57 (− 9,9)

Pi bond (kcal/mol) PDE6δ:: Compound

TRP 88 (−0,25)

GLU 107 (− 0,6)

KRas4B::Compound

SER 17 (−0,27)

VAL 29 (− 0,2)

TYR 32 (− 0,35)

ILE 36 (− 0,3)

GLY 60 (− 0,45)

SER 181 (− 0,2)

VAL 29 (−0,4)

GLY 173 (− 0,55)

LYS 178 (−,46)