Binding information for 1gt3_ligand_2_5.mol2(FDBF07467)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gt3_ligand_2_5.mol2 | 1gt3 | 0.571429 | -6.76 | C(C(O)(C)C)CC | 7 |
Structure and binding mode of 1gt3_ligand_2_5.mol2(FDBF07467)
Important binding residues for 1gt3_ligand_2_5.mol2(FDBF07467)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gt3 | PHE36 | -0.57 | -0.05 | -0.62 | 0.20 | -0.42 |
| 1gt3 | PHE54 | -1.17 | -0.12 | -1.29 | 0.39 | -0.89 |
| 1gt3 | ALA81 | -0.44 | 0.13 | -0.31 | -0.08 | -0.39 |
| 1gt3 | TYR83 | -1.09 | -0.03 | -1.12 | 0.37 | -0.75 |
| 1gt3 | ASN87 | -0.82 | -1.19 | -2.01 | 0.93 | -1.09 |
| 1gt3 | PHE89 | -0.90 | -0.10 | -1 | 0.32 | -0.68 |
| 1gt3 | ASN103 | -0.92 | -0.43 | -1.35 | 0.49 | -0.86 |
