Binding information for 4ks5_ligand_frag_2.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ks5_ligand_frag_2.mol2 | 4ks5 | 0.608696 | -5.89 | C1CCC=C(C1)C(=O)O | 9 |
Structure and binding mode of 4ks5_ligand_frag_2.mol2(FDBF00271)
Important binding residues for 4ks5_ligand_frag_2.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ks5 | ARG118 | -0.83 | -32.72 | -33.55 | 32.06 | -1.49 |
| 4ks5 | ARG224 | -0.12 | -15.23 | -15.35 | 14.94 | -0.41 |
| 4ks5 | ARG292 | -0.62 | -59.65 | -60.27 | 51.02 | -9.24 |
| 4ks5 | TYR347 | -0.64 | -23.81 | -24.45 | 23.91 | -0.54 |
| 4ks5 | VAL349 | -0.14 | -1.52 | -1.66 | 1.24 | -0.42 |
| 4ks5 | ARG371 | -0.44 | -31.73 | -32.17 | 26.34 | -5.83 |
