Binding information for 3et7_ligand_1_6.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3et7_ligand_1_6.mol2 | 3et7 | 0.823529 | -6.27 | c1(ccc2NC(=O)Cc2c1)N | 11 |
Structure and binding mode of 3et7_ligand_1_6.mol2(FDBF00561)
Important binding residues for 3et7_ligand_1_6.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3et7 | LEU431 | -1.65 | 0.10 | -1.55 | -0.14 | -1.69 |
| 3et7 | TYR505 | -0.36 | -1.86 | -2.22 | 1.30 | -0.92 |
| 3et7 | PRO506 | -0.69 | -0.19 | -0.88 | 0.32 | -0.56 |
| 3et7 | TYR507 | -0.45 | 0.22 | -0.23 | -0.23 | -0.45 |
| 3et7 | GLY508 | -1.28 | -0.32 | -1.6 | 0.11 | -1.49 |
| 3et7 | LEU556 | -0.72 | 0.24 | -0.48 | -0.16 | -0.63 |
