Binding information for 4ks5_ligand_2_15.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ks5_ligand_2_15.mol2 | 4ks5 | 0.694444 | -5.88 | C1C[C@@H](C=C(C1)C(=O)O)OC | 11 |
Structure and binding mode of 4ks5_ligand_2_15.mol2(FDBF00271)
Important binding residues for 4ks5_ligand_2_15.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ks5 | ARG118 | -0.83 | -31.90 | -32.73 | 31.31 | -1.42 |
| 4ks5 | ARG224 | -0.51 | -14.96 | -15.47 | 14.72 | -0.74 |
| 4ks5 | ARG292 | -0.73 | -58.82 | -59.55 | 50.61 | -8.94 |
| 4ks5 | TYR347 | -0.66 | -23.90 | -24.56 | 24.08 | -0.48 |
| 4ks5 | VAL349 | -0.15 | -1.45 | -1.6 | 1.18 | -0.42 |
| 4ks5 | ARG371 | -0.45 | -31.17 | -31.62 | 25.95 | -5.67 |
