Table 1.
Binding energy and types interaction of native ligand and 3MPCA at amino acid residue of protein FGFR-1.
Compounds | Binding energy (kcal/mol) | Interaction |
---|---|---|
3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl) benzamide | -8.57 | Conventional Hydrogen Bond: Glu A:562; Ala A:564 (native ligand ID: 4Y0) Pi-sigma: Val A:561; Leu A:630 Pi-alkyl: Val A: 492, Ala A:512, Ala A: 640; Ile A:545 |
(E)-3-(3-methoxyphenyl) prop-2-enoic acid | -6.09 | Conventional Hydrogen Bond: Leu A:484, Glu A-486, Ala A: 488, Phe A: 489; Ala A: 564; Carbon Hydrogen Bond: Leu A: 484 Alkyl: Leu A: 484 Pi-alkyl: Tyr A:563; Val A: 492, Ala A:512, Leu A: 630 |