Binding information for 4ps5_ligand_1_6.mol2(FDBF00637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ps5_ligand_1_6.mol2 | 4ps5 | 1 | -6.15 | c1nc(c(cn1)C)N | 8 |
Structure and binding mode of 4ps5_ligand_1_6.mol2(FDBF00637)
Important binding residues for 4ps5_ligand_1_6.mol2(FDBF00637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ps5 | PRO82 | -0.99 | -2.02 | -3.01 | 2.12 | -0.89 |
| 4ps5 | PHE83 | -0.91 | -0.14 | -1.05 | 0.26 | -0.79 |
| 4ps5 | VAL87 | -0.94 | 0.11 | -0.83 | -0.20 | -1.02 |
| 4ps5 | LEU92 | -0.38 | 0.03 | -0.35 | -0.10 | -0.45 |
| 4ps5 | CYS136 | -0.60 | 0.58 | -0.02 | -0.55 | -0.57 |
| 4ps5 | TYR139 | -0.44 | -0.27 | -0.71 | 0.31 | -0.39 |
| 4ps5 | ASN140 | -0.02 | -3.22 | -3.24 | 1.06 | -2.17 |
| 4ps5 | ILE146 | -1.57 | -0.32 | -1.89 | 0.17 | -1.72 |
