Binding information for 4msk_ligand_2_9.mol2(FDBF06298)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4msk_ligand_2_9.mol2 | 4msk | 0.805556 | -7.22 | c1(ccccc1)NC(=O)C | 10 |
Structure and binding mode of 4msk_ligand_2_9.mol2(FDBF06298)
Important binding residues for 4msk_ligand_2_9.mol2(FDBF06298)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4msk | HIS1184 | -1.11 | -0.99 | -2.1 | 1.04 | -1.05 |
| 4msk | PHE1188 | -0.72 | -0.13 | -0.85 | 0.33 | -0.52 |
| 4msk | ILE1192 | -0.36 | -0.02 | -0.38 | -0.05 | -0.42 |
| 4msk | ALA1202 | -0.48 | -0.59 | -1.07 | 0.50 | -0.57 |
| 4msk | TYR1203 | -1.61 | -0.44 | -2.05 | 0.52 | -1.53 |
| 4msk | ILE1212 | -0.64 | -1.12 | -1.76 | 0.45 | -1.31 |
| 4msk | TYR1213 | -1.20 | -1.74 | -2.94 | 0.69 | -2.25 |
| 4msk | TYR1224 | -0.40 | -0.17 | -0.57 | 0.13 | -0.43 |
