Binding information for 1tmn_ligand_3_116.mol2(FDBF01686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tmn_ligand_3_116.mol2 | 1tmn | 1 | -6.09 | CC[C@@H](C(=O)O)[NH2+]C | 8 |
Structure and binding mode of 1tmn_ligand_3_116.mol2(FDBF01686)
Important binding residues for 1tmn_ligand_3_116.mol2(FDBF01686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tmn | ASN112 | -0.70 | -4.43 | -5.13 | 3.87 | -1.26 |
| 1tmn | ALA113 | 0.03 | -3.81 | -3.78 | 3.19 | -0.60 |
| 1tmn | PHE114 | -0.54 | -1.01 | -1.55 | 0.92 | -0.63 |
| 1tmn | GLU166 | -0.46 | 22.52 | 22.06 | -29.11 | -7.05 |
| 1tmn | ASP170 | -0.04 | 3.62 | 3.58 | -4.19 | -0.61 |
| 1tmn | HIS231 | -0.15 | -6.70 | -6.85 | 5.10 | -1.74 |
