Table 5.
Amino acid interactions of PTP1B with top hit terpenoids.
|
Compounds |
Hydrogen bonds (Bond length Å) |
Hydrophobic interaction (Bond length Å) |
Other interactions (Bond length Å) |
|||
|---|---|---|---|---|---|---|
| No | Residues | No | Residues | No | Residues | |
| S2 | 11 | ARG47(2.01) CYS215(3.04) SER216(1.96) ALA217(2.25) GLY218(3.02) ILE219(2.36) GLY220(2.02) ARG221(2.05) GLN266(1.99) ASP48(1.88; 2.63) | 3 | ALA217(3.75) PHE182(4.81) ARG47(5.37) | 1 | ASP48(3.87) |
| T6 | 4 | ARG47 LYS120 SER216 | 7 | PHE182(3) ALA217 ILE219 TYR46 | 0 | None |
| T10 | 4 | LYS120(2.76; 2.98) ARG221(2.13; 2.06) | 8 | PHE182(4.68; 5.45) ALA217(5.49; 4.26) ARG221(3.74) TYR46(4.75; 4.03) ILE219(5.15) | 2 | ASP181 (3.82) CYS215(4.90) |
| T11 | 5 | SER216(2.36; 3.08) ALA217(2.22) ARG221(2.28) GLN262(3.79) | 6 | ALA217(4.12) ILE219(4.82) TYR46(4.73; 4.06) PHE182 (5.07; 4.48) | 0 | None |
NB: The residues that define the catalytic triad are presented in bold font.