Binding information for 3et7_ligand_frag_7.mol2(FDBF00559)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3et7_ligand_frag_7.mol2 | 3et7 | 0.82716 | -6.23 | c1ccc2NC(=O)Cc2c1 | 10 |
Structure and binding mode of 3et7_ligand_frag_7.mol2(FDBF00559)
Important binding residues for 3et7_ligand_frag_7.mol2(FDBF00559)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3et7 | LEU431 | -1.54 | 0.13 | -1.41 | -0.17 | -1.58 |
| 3et7 | LEU504 | -0.61 | 0.24 | -0.37 | -0.18 | -0.54 |
| 3et7 | PRO506 | -0.59 | -0.19 | -0.78 | 0.44 | -0.33 |
| 3et7 | TYR507 | -0.41 | 0.05 | -0.36 | -0.09 | -0.46 |
| 3et7 | GLY508 | -1.19 | -0.37 | -1.56 | 0.03 | -1.53 |
| 3et7 | LEU556 | -0.55 | 0.06 | -0.49 | -0.11 | -0.60 |
