Binding information for 3g45_ligand_frag_0.mol2(FDBF00789)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3g45_ligand_frag_0.mol2 | 3g45 | 1 | -7.38 | c1c2c(ncc1)cccc2 | 10 |
Structure and binding mode of 3g45_ligand_frag_0.mol2(FDBF00789)
Important binding residues for 3g45_ligand_frag_0.mol2(FDBF00789)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3g45 | TYR405 | -0.66 | -0.21 | -0.87 | 0.42 | -0.45 |
| 3g45 | LEU565 | -0.40 | 0.09 | -0.31 | -0.05 | -0.37 |
| 3g45 | PRO568 | -0.42 | -0.11 | -0.53 | 0.12 | -0.41 |
| 3g45 | TYR575 | -0.52 | -0.20 | -0.72 | 0.38 | -0.34 |
| 3g45 | THR579 | -0.89 | -0.29 | -1.18 | 0.05 | -1.14 |
| 3g45 | ILE582 | -1.07 | -0.34 | -1.41 | -0.04 | -1.44 |
| 3g45 | GLN615 | -0.55 | -2.64 | -3.19 | 1.18 | -2.01 |
| 3g45 | PHE618 | -2.09 | 0.17 | -1.92 | 0.54 | -1.38 |
