Binding information for 4e5w_ligand_frag_3.mol2(FDBF07103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4e5w_ligand_frag_3.mol2 | 4e5w | 0.255102 | -6.86 | [nH+]1c[nH]c2c1[C@@H]1C=CN=C1N=C2 | 12 |
Structure and binding mode of 4e5w_ligand_frag_3.mol2(FDBF07103)
Important binding residues for 4e5w_ligand_frag_3.mol2(FDBF07103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4e5w | LEU881 | -2.20 | -1.36 | -3.56 | 1.43 | -2.13 |
| 4e5w | VAL889 | -0.67 | -0.07 | -0.74 | -0.04 | -0.78 |
| 4e5w | ALA906 | -0.75 | -0.24 | -0.99 | 0.10 | -0.90 |
| 4e5w | VAL938 | -0.61 | -0.84 | -1.45 | 1.10 | -0.34 |
| 4e5w | MET956 | -0.73 | -0.58 | -1.31 | 0.22 | -1.10 |
| 4e5w | PHE958 | -1.40 | -1.59 | -2.99 | 0.85 | -2.15 |
| 4e5w | LEU959 | -0.60 | -2.23 | -2.83 | 1.34 | -1.50 |
| 4e5w | GLY962 | -0.58 | -0.59 | -1.17 | 0.13 | -1.04 |
| 4e5w | LEU1010 | -0.65 | -0.18 | -0.83 | 0.12 | -0.70 |
