Binding information for 1tmn_ligand_3_30.mol2(FDBF01687)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tmn_ligand_3_30.mol2 | 1tmn | 1 | -6.24 | [C@@H](C(=O)O)(C)[NH2+]CC | 8 |
Structure and binding mode of 1tmn_ligand_3_30.mol2(FDBF01687)
Important binding residues for 1tmn_ligand_3_30.mol2(FDBF01687)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tmn | ASN112 | -0.96 | -4.35 | -5.31 | 3.50 | -1.81 |
| 1tmn | ALA113 | -0.56 | -3.57 | -4.13 | 3.10 | -1.03 |
| 1tmn | PHE114 | -0.66 | -1.08 | -1.74 | 0.96 | -0.78 |
| 1tmn | GLU166 | -0.47 | 22.96 | 22.49 | -29.48 | -6.99 |
| 1tmn | ASP170 | -0.04 | 3.75 | 3.71 | -4.28 | -0.57 |
| 1tmn | HIS231 | -0.06 | -6.77 | -6.83 | 5.12 | -1.71 |
