Table 3 Glide XP scores and detailed interaction analysis for the top scoring compound.
Compound | Glide XP score (kcal/mol) | Hydrophobic interactions | Hydrophilic interactions |
|---|---|---|---|
Sunitinib | −11.437 | ILE 10, VAL 18, VAL 64, PHE 80, PHE 82, ASP 86, LYS 89, GLN 131, and LEU 134 | ILE 10, GLU 81, HIS 84, LEU 83, GLN 85, and ASP 86 |
Staurosporine | −2.806 | ILE 10, VAL 18, ALA 31, LYS 33, PHE 82, LEU 134, and ASP 145 | GLU 81 and LEU 83 |
Compound 12 | −13.971 | VAL 18, VAL 64, PHE 80, LYS 89, LEU 134, and ALA 144 | GLU 81, LEU 83, LYS 89, ASN 132, and ASP 145 |
Compound 37 | −12.778 | VAL 18, VAL 64, PHE 80, GLN 131, and ALA 144 | LYS 20, LEU 83, GLN 85, ASP 86, LYS 89 and ASP 145 |
Compound 38 | −12.384 | LYS 33, PHE 80, and GLN 131 | GLU 12, LEU 83, ASP 86, LYS 88, LYS 89, ASP 92, ASN 132, and ASP 145 |
Compound 39 | −12.271 | ILE 10, GLU 12, ASP 86, LEU 134, and GLU 162 | GLU 8, LYS 9, GLU 12, LEU 83, ASP 86, LYS 89, LYS 129, GLN 131, and ASP 145 |
