Binding information for 4o76_ligand_1_3.mol2(FDBF00637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o76_ligand_1_3.mol2 | 4o76 | 1 | -6.20 | c1(ncncc1C)N | 8 |
Structure and binding mode of 4o76_ligand_1_3.mol2(FDBF00637)
Important binding residues for 4o76_ligand_1_3.mol2(FDBF00637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4o76 | PRO82 | -0.93 | -2.35 | -3.28 | 2.44 | -0.83 |
| 4o76 | PHE83 | -0.99 | -0.08 | -1.07 | 0.19 | -0.88 |
| 4o76 | VAL87 | -0.86 | 0.11 | -0.75 | -0.19 | -0.93 |
| 4o76 | CYS136 | -0.69 | 0.63 | -0.06 | -0.55 | -0.62 |
| 4o76 | TYR139 | -0.58 | -0.37 | -0.95 | 0.36 | -0.58 |
| 4o76 | ASN140 | 0.12 | -3.27 | -3.15 | 1.02 | -2.13 |
| 4o76 | ILE146 | -1.43 | -0.30 | -1.73 | 0.17 | -1.56 |
