Binding information for 3chg_ligand_frag_1.mol2(FDBF00052)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3chg_ligand_frag_1.mol2 | 3chg | 1 | -5.57 | S(C)C | 3 |
Structure and binding mode of 3chg_ligand_frag_1.mol2(FDBF00052)
Important binding residues for 3chg_ligand_frag_1.mol2(FDBF00052)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3chg | ILE27 | -0.33 | -0.11 | -0.44 | 0.09 | -0.34 |
| 3chg | TRP72 | -1.45 | 0.04 | -1.41 | 0.60 | -0.81 |
| 3chg | TRP178 | -1.25 | 0.62 | -0.63 | 0.04 | -0.59 |
| 3chg | SER180 | -0.30 | -0.10 | -0.4 | 0.09 | -0.31 |
| 3chg | TRP225 | -1.69 | 0.30 | -1.39 | 0.80 | -0.59 |
