Binding information for 4ks2_ligand_frag_4.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ks2_ligand_frag_4.mol2 | 4ks2 | 0.608696 | -6.19 | C1CC(=CCC1)C(=O)O | 9 |
Structure and binding mode of 4ks2_ligand_frag_4.mol2(FDBF00271)
Important binding residues for 4ks2_ligand_frag_4.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ks2 | ARG118 | 1.11 | -58.81 | -57.7 | 51.91 | -5.79 |
| 4ks2 | ARG224 | -0.15 | -15.32 | -15.47 | 15.01 | -0.46 |
| 4ks2 | ARG292 | -1.00 | -51.47 | -52.47 | 48.13 | -4.34 |
| 4ks2 | VAL349 | -0.15 | -1.77 | -1.92 | 1.51 | -0.41 |
| 4ks2 | ARG371 | 0.24 | -37.73 | -37.49 | 28.35 | -9.14 |
