Binding information for 4f9w_ligand.mol2(FDBF01830)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f9w_ligand.mol2 | 4f9w | 0.686957 | -9.86 | CN(C)c1nnc(c(c2ccncc2)c1)c1cc2ccccc2cc1 | 26 |
Structure and binding mode of 4f9w_ligand.mol2(FDBF01830)
Important binding residues for 4f9w_ligand.mol2(FDBF01830)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f9w | VAL38 | -1.27 | 0.00 | -1.27 | -0.11 | -1.38 |
| 4f9w | VAL50 | -0.13 | -0.07 | -0.2 | -0.20 | -0.40 |
| 4f9w | ALA51 | -1.72 | -0.25 | -1.97 | 0.27 | -1.70 |
| 4f9w | VAL52 | -0.63 | 0.02 | -0.61 | 0.03 | -0.58 |
| 4f9w | LYS53 | -2.31 | -10.55 | -12.86 | 9.40 | -3.46 |
| 4f9w | LEU75 | -0.65 | -0.06 | -0.71 | 0.28 | -0.43 |
| 4f9w | ILE84 | -1.33 | -0.13 | -1.46 | 0.69 | -0.77 |
| 4f9w | LEU86 | -0.48 | 0.06 | -0.42 | -0.02 | -0.43 |
| 4f9w | LEU104 | -1.21 | -0.11 | -1.32 | 0.15 | -1.18 |
| 4f9w | VAL105 | -0.91 | -0.14 | -1.05 | 0.01 | -1.04 |
| 4f9w | THR106 | -2.14 | -0.22 | -2.36 | -0.01 | -2.37 |
| 4f9w | LEU108 | -0.91 | -1.34 | -2.25 | 0.23 | -2.03 |
| 4f9w | MET109 | -0.40 | -2.35 | -2.75 | 1.33 | -1.42 |
| 4f9w | ALA157 | -0.31 | 0.02 | -0.29 | -0.05 | -0.34 |
| 4f9w | LEU167 | -2.37 | -0.24 | -2.61 | -0.04 | -2.65 |
