Binding information for 1tnk_ligand.mol2(FDBF00194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tnk_ligand.mol2 | 1tnk | 1 | -6.65 | C(CCc1ccccc1)[NH3+] | 11 |
Structure and binding mode of 1tnk_ligand.mol2(FDBF00194)
Important binding residues for 1tnk_ligand.mol2(FDBF00194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tnk | TYR172 | -0.14 | -13.33 | -13.47 | 12.88 | -0.59 |
| 1tnk | ASP189 | 1.42 | -53.48 | -52.06 | 45.38 | -6.68 |
| 1tnk | CYS191 | -1.50 | -0.35 | -1.85 | 0.31 | -1.54 |
| 1tnk | GLN192 | -1.00 | 1.34 | 0.34 | -1.12 | -0.78 |
| 1tnk | ASP194 | -0.29 | -16.28 | -16.57 | 16.04 | -0.53 |
| 1tnk | VAL213 | -0.47 | 1.09 | 0.62 | -0.92 | -0.31 |
| 1tnk | TRP215 | -1.43 | -3.00 | -4.43 | 2.76 | -1.66 |
| 1tnk | SER217 | -0.41 | -29.40 | -29.81 | 28.40 | -1.40 |
| 1tnk | GLY219 | 0.24 | 21.69 | 21.93 | -23.48 | -1.55 |
| 1tnk | PRO225 | -0.44 | -2.20 | -2.64 | 2.13 | -0.51 |
| 1tnk | TYR228 | -0.24 | -14.53 | -14.77 | 14.33 | -0.45 |
