Binding information for 4mvx_ligand_3_12.mol2(FDBF02689)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mvx_ligand_3_12.mol2 | 4mvx | 0.703704 | -7.35 | CCNC(=O)Nc1ccccc1 | 12 |
Structure and binding mode of 4mvx_ligand_3_12.mol2(FDBF02689)
Important binding residues for 4mvx_ligand_3_12.mol2(FDBF02689)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mvx | TYR250 | -2.23 | 0.73 | -1.5 | -0.17 | -1.67 |
| 4mvx | HIS289 | -1.63 | -0.38 | -2.01 | 0.93 | -1.08 |
| 4mvx | GLY290 | -0.89 | -0.32 | -1.21 | 0.67 | -0.54 |
| 4mvx | LEU456 | -0.60 | 0.72 | 0.12 | -0.53 | -0.40 |
| 4mvx | ALA460 | -0.31 | 0.15 | -0.16 | -0.20 | -0.37 |
| 4mvx | TYR472 | -1.66 | -1.21 | -2.87 | 1.36 | -1.51 |
| 4mvx | VAL473 | -2.38 | -0.93 | -3.31 | 0.17 | -3.13 |
