Binding information for 4ks5_ligand_1_3.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ks5_ligand_1_3.mol2 | 4ks5 | 0.591549 | -5.89 | C1C[C@@H](C=C(C1)C(=O)O)O | 10 |
Structure and binding mode of 4ks5_ligand_1_3.mol2(FDBF00271)
Important binding residues for 4ks5_ligand_1_3.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ks5 | ARG118 | -0.83 | -32.19 | -33.02 | 31.59 | -1.43 |
| 4ks5 | ARG224 | -0.16 | -14.44 | -14.6 | 14.11 | -0.50 |
| 4ks5 | ARG292 | -0.69 | -59.49 | -60.18 | 51.09 | -9.10 |
| 4ks5 | TYR347 | -0.65 | -24.36 | -25.01 | 24.48 | -0.54 |
| 4ks5 | VAL349 | -0.15 | -1.46 | -1.61 | 1.19 | -0.42 |
| 4ks5 | ARG371 | -0.43 | -31.60 | -32.03 | 26.31 | -5.73 |
