Binding information for 3fqe_ligand_2_7.mol2(FDBF01207)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fqe_ligand_2_7.mol2 | 3fqe | 0.714286 | -7.41 | c1nc(ccn1)Nc1cccc(c1)C | 14 |
Structure and binding mode of 3fqe_ligand_2_7.mol2(FDBF01207)
Important binding residues for 3fqe_ligand_2_7.mol2(FDBF01207)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fqe | LEU377 | -1.79 | -0.76 | -2.55 | 0.92 | -1.63 |
| 3fqe | VAL385 | -1.46 | -0.21 | -1.67 | -0.13 | -1.80 |
| 3fqe | ALA400 | -0.59 | -0.14 | -0.73 | 0.05 | -0.68 |
| 3fqe | LYS402 | -0.56 | -1.86 | -2.42 | 1.58 | -0.85 |
| 3fqe | MET448 | -0.76 | -0.12 | -0.88 | 0.11 | -0.76 |
| 3fqe | MET450 | -0.59 | -0.01 | -0.6 | 0.14 | -0.46 |
| 3fqe | GLY454 | -0.93 | -0.60 | -1.53 | 0.10 | -1.43 |
| 3fqe | PRO455 | -1.24 | -0.30 | -1.54 | 0.35 | -1.19 |
| 3fqe | LEU501 | -1.70 | -0.01 | -1.71 | -0.09 | -1.80 |
