Table 7 Binding affinities and Interacting residues of protein ligands of native AVPR1a and mutant R284 W, Y140S, P107L, R149 C, and F207 V that acquired through molecular docking and non-bond interaction analysis
From: In-silico analysis of deleterious non-synonymous SNPs in the human AVPR1a gene linked to autism
Protein-Ligands | Binding affinities | Hydrogen bond Interactions | Hydrophobic Interactions | Protein-Ligands | Binding affinities | Hydrogen bond Interactions | Hydrophobic Interactions |
|---|---|---|---|---|---|---|---|
Native- Lurasidone | −8.5 | THR183 | PHE187, PRO184, ALA215, TRP211, TRP219 | P107L- Lurasidone | −8.3 | ALA215 | TRP211, TRP219, ALA215, VAL188 |
Native- Paliperidone | −8.2 | ASN196, GLY6, PHE207 | ALA5, ILE192, ALA9 | P107L- Balovaptan | −8.2 | ALA215 | ILE208, PRO184, PHE187, VAL188, ALA215 |
Native- Bosentan | −8.0 | SER213, SER314, GLN311 | ALA5, SER4, ILE330 | P107L- Paliperidone | −8.1 | ALA215 | ILE208, VAL188, ALA215 |
F207 V- Balovaptan | −8.2 | ILE208, VAL207, PHE187 | PHE187, TRP219, VAL188, ALA215, ILE208 | R149 C- Paliperidone | −8.5 | SER4, ARG116, ASN195, ASN196, SER325 | TRP204, TRP111 |
F207 V- Naltrexone | −8.0 | ARG214, VAL315 | TRP322, ALA5 | R149 C- Leucovorin | −8.4 | TRP111, ARG116, TRP322, ALA5, GLY6, ASP8, ASP112, TYR115 | ALA5 |
F207 V- Risperidone | −8.0 | THR218 | ALA215, VAL207, ILE208 | R149 C- Lurasidone | −8.1 | ASN196, SER4, ASP44 | PRO7, VAL197 |
R284 W- Risperidone | −8.7 | ARG116, ASN196, ASN195, SER325, ASP202 | TRP204, ARG2, TRP111, VAL197 | Y140S- Paliperidone | −8.4 | SER4, ASP44, VAL321, ALA5, TRP322 | ALA5, TRP204, VAL321 |
R284 W- Piperacillin | −8.4 | ARG116, ASN195, GLU324, SER325, ARG2 | PRO41, VAL197 | Y140S- Lurasidone | −8.3 | SER4, ASN196, ALA5, VAL194 | PRO7 |
R284 W- Paliperidone | −8.3 | SER213, ALA5, GLY6, PRO7, ASP8 | TRP322, GLY6, PRO7, ALA5 | Y140S- Brexpiprazole | −8.1 | ARG214, TRP322, ALA5 | SER325, TRP204, ALA5 |