Binding information for 4d2p_ligand_3_0.mol2(FDBF02615)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d2p_ligand_3_0.mol2 | 4d2p | 0.857143 | -7.94 | N(c1ccccc1)c1cc(cc(OC)c1)O | 16 |
Structure and binding mode of 4d2p_ligand_3_0.mol2(FDBF02615)
Important binding residues for 4d2p_ligand_3_0.mol2(FDBF02615)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d2p | ILE17 | -0.44 | -0.05 | -0.49 | -0.05 | -0.55 |
| 4d2p | VAL25 | -0.67 | -0.96 | -1.63 | 0.97 | -0.66 |
| 4d2p | ALA38 | -0.59 | -0.07 | -0.66 | -0.02 | -0.68 |
| 4d2p | LYS40 | -1.02 | -2.87 | -3.89 | 2.18 | -1.71 |
| 4d2p | GLU57 | 0.08 | -9.49 | -9.41 | 8.85 | -0.57 |
| 4d2p | LEU61 | -0.61 | -0.99 | -1.6 | 1.18 | -0.43 |
| 4d2p | CYS70 | -1.21 | -0.95 | -2.16 | 1.54 | -0.61 |
| 4d2p | LEU86 | -1.94 | -0.24 | -2.18 | -0.04 | -2.22 |
| 4d2p | CYS89 | -0.72 | 0.20 | -0.52 | 0.19 | -0.34 |
| 4d2p | LEU139 | -1.06 | -1.03 | -2.09 | 1.25 | -0.84 |
| 4d2p | LEU148 | -0.28 | -0.19 | -0.47 | 0.10 | -0.37 |
| 4d2p | ILE149 | -2.40 | -0.83 | -3.23 | 0.29 | -2.94 |
| 4d2p | ASP150 | -1.73 | 0.31 | -1.42 | 0.30 | -1.12 |
| 4d2p | PHE151 | -0.64 | 0.73 | 0.09 | -0.55 | -0.47 |
