Binding information for 4ks3_ligand_2_15.mol2(FDBF00392)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ks3_ligand_2_15.mol2 | 4ks3 | 0.757576 | -6.06 | CO[C@H]1CCC[C@@H](C1)C(=O)O | 11 |
Structure and binding mode of 4ks3_ligand_2_15.mol2(FDBF00392)
Important binding residues for 4ks3_ligand_2_15.mol2(FDBF00392)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ks3 | ARG118 | -0.38 | -44.35 | -44.73 | 37.06 | -7.67 |
| 4ks3 | ARG224 | -0.27 | -16.56 | -16.83 | 16.16 | -0.67 |
| 4ks3 | ARG292 | -1.15 | -17.43 | -18.58 | 16.85 | -1.72 |
| 4ks3 | VAL349 | -0.14 | -1.66 | -1.8 | 1.49 | -0.32 |
| 4ks3 | ARG371 | -0.52 | -34.66 | -35.18 | 27.20 | -7.99 |
