Binding information for 4pop_ligand_1_2.mol2(FDBF00637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pop_ligand_1_2.mol2 | 4pop | 0.820513 | -7.19 | c1(nc(ncc1C)C)N | 9 |
Structure and binding mode of 4pop_ligand_1_2.mol2(FDBF00637)
Important binding residues for 4pop_ligand_1_2.mol2(FDBF00637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pop | TRP34 | -1.80 | -0.71 | -2.51 | 1.13 | -1.38 |
| 4pop | HIS125 | -0.58 | -2.54 | -3.12 | 1.27 | -1.84 |
| 4pop | ALA128 | -0.50 | 0.41 | -0.09 | -0.46 | -0.55 |
| 4pop | GLY129 | -0.98 | -0.32 | -1.3 | 0.32 | -0.98 |
| 4pop | TRP133 | -3.42 | 0.51 | -2.91 | 0.19 | -2.72 |
| 4pop | SER147 | -0.50 | 0.50 | 0 | -0.50 | -0.51 |
| 4pop | VAL150 | -0.90 | -0.17 | -1.07 | 0.05 | -1.01 |
| 4pop | ASN151 | -1.02 | -2.30 | -3.32 | 0.82 | -2.50 |
