Binding information for 4gfd_ligand_3_34.mol2(FDBF00666)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gfd_ligand_3_34.mol2 | 4gfd | 1 | -6.20 | C1CCC[NH+](C1)CCC(C)(C)C | 12 |
Structure and binding mode of 4gfd_ligand_3_34.mol2(FDBF00666)
Important binding residues for 4gfd_ligand_3_34.mol2(FDBF00666)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gfd | VAL51 | -0.40 | 0.06 | -0.34 | -0.09 | -0.43 |
| 4gfd | LEU52 | -0.53 | -14.34 | -14.87 | 14.44 | -0.43 |
| 4gfd | PHE66 | -0.87 | 0.76 | -0.11 | -0.55 | -0.66 |
| 4gfd | ARG92 | -1.15 | 24.50 | 23.35 | -23.86 | -0.51 |
| 4gfd | TYR100 | -1.57 | -0.05 | -1.62 | 0.45 | -1.17 |
