Binding information for 1gt3_ligand.mol2(FDBF07196)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gt3_ligand.mol2 | 1gt3 | 0.923077 | -7.80 | CC[C@@H](CCCC(C)(C)O)C | 12 |
Structure and binding mode of 1gt3_ligand.mol2(FDBF07196)
Important binding residues for 1gt3_ligand.mol2(FDBF07196)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gt3 | ILE22 | -0.59 | 0.00 | -0.59 | -0.21 | -0.80 |
| 1gt3 | PHE36 | -0.94 | 0.03 | -0.91 | 0.41 | -0.50 |
| 1gt3 | PHE54 | -1.23 | -0.15 | -1.38 | 0.51 | -0.88 |
| 1gt3 | ALA81 | -0.45 | 0.13 | -0.32 | -0.08 | -0.40 |
| 1gt3 | TYR83 | -1.14 | 0.02 | -1.12 | 0.41 | -0.71 |
| 1gt3 | ASN87 | -0.87 | -0.81 | -1.68 | 0.50 | -1.17 |
| 1gt3 | PHE89 | -1.36 | -0.12 | -1.48 | 0.49 | -0.99 |
| 1gt3 | ALA101 | -0.39 | -0.05 | -0.44 | 0.06 | -0.38 |
| 1gt3 | ASN103 | -1.77 | -0.63 | -2.4 | 0.78 | -1.62 |
| 1gt3 | LEU115 | -1.29 | 0.04 | -1.25 | -0.21 | -1.47 |
| 1gt3 | THR116 | -0.46 | -0.03 | -0.49 | -0.03 | -0.52 |
