Binding information for 1gt3_ligand_3_0.mol2(FDBF00081)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gt3_ligand_3_0.mol2 | 1gt3 | 1 | -6.73 | CCC(C)CC | 6 |
Structure and binding mode of 1gt3_ligand_3_0.mol2(FDBF00081)
Important binding residues for 1gt3_ligand_3_0.mol2(FDBF00081)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gt3 | ILE22 | -0.57 | 0.00 | -0.57 | -0.20 | -0.78 |
| 1gt3 | PHE36 | -0.79 | -0.03 | -0.82 | 0.37 | -0.45 |
| 1gt3 | PHE89 | -0.78 | -0.00 | -0.78 | 0.24 | -0.54 |
| 1gt3 | ALA101 | -0.37 | -0.00 | -0.37 | 0.02 | -0.35 |
| 1gt3 | ASN103 | -1.36 | -0.02 | -1.38 | 0.40 | -0.98 |
| 1gt3 | LEU115 | -1.25 | -0.02 | -1.27 | -0.14 | -1.41 |
| 1gt3 | THR116 | -0.45 | 0.00 | -0.45 | -0.06 | -0.51 |
