Table 5 Compounds with their names, binding affinities (kcal/mol), structure, and interacting residues are given.
Sr. No. | PubChem CID | Binding Affinity (Kcal/mol) | Interacting residues |
|---|---|---|---|
1 | 51,535,944 | −7.6 | Hbond: GLU144, ARG651 Van der Waals: HIS93, ARG99 Pi-Alkyl: ARG26, PRO29, PRO100, LYS145 Pi-Cation: ASP98, LYS141, ASP142 |
2 | 14,542,255 | −7.3 | Hbond: TRP138 Van der Waals: TRP137, ASP142, GLN139, GLN650, GLY655 Pi-Anion: ARG651 Alkyl: TRP652, ALA654, LYS658, TRP696 |
3 | 135,981,986 | −7.2 | Hbond: ARG651 Van der Waals: TRP137, TRP138, GLN139, ASP142, TRP562 Pi-Sigma: ALA654 P-Alkyl: LYS658 |
4 | 135,981,986 | −7.1 | Hbond: ARG651 Van der Waals: TRP137, TRP138, GLN139, ASP142, TRP562 Pi-Sigma: ALA654 P-Alkyl: LYS658 |
5 | 46,883,788 | −7.0 | Hbond: PHE95, ARG651, ASP142 Carbon-Hydrogen: TRP137, HIS646, TRP652 Van der Waals: PHE96, GLN139, LYS141, GLU447, GLY655 Pi-Pi Stacked: TRP138, TRP696 |
6 | 129,011,098 | −6.8 | Hbonds: THR134, TRP138, PHE446, GLU447 Carbon-Hydrogen: TRP652 Van der Waals: PHE95, PHE96, LYS141, GLN650, ALA654, GLY655, TRP696 Pi-Anion: ASP142, ARG651 |
7 | 11,004,289 | −6.8 | HBonds: ARG651 Carbon-Hydrogen: TRP137, LYS141, ASP142, GLY655 Va der Waals: TRP138, GLN139, TRP652, TRP696 Pi-Cation: LYS658 Pi-Alkyl: ALA654 |
8 | 90,657,677 | −6.5 | Hbonds: PHE95, ARG651 Carbon-Hydrogen: ASP98, PHE96, TRP137, GLN139, LYS141 Van der Waals: THR134, GLU447 Pi-Pi Stacked: TRP138, TRP696 |
9 | 102,370,900 | −6.3 | Hbond: LYS141 Van der Waals: TRP137, GLN139, GLY655 Pi-Anion: ASP142 Pi-Cation: ARG651 Pi-Alkyl: ALA654 |
10 | 46,887,866 | −6.3 | Hbond: ILE97, ASP98 Carbon-Hydrogen: PHE94, LYS141, GLU144 Van der Waals: ASN25, PRO29, PRO100 Pi-Alkyl: ARG26, LYS145 Pi-Pi T-shaped: HIS93 |
