Binding information for 4h38_ligand_2_30.mol2(FDBF02914)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h38_ligand_2_30.mol2 | 4h38 | 1 | -6.79 | Oc1cc(ccc1)C | 8 |
Structure and binding mode of 4h38_ligand_2_30.mol2(FDBF02914)
Important binding residues for 4h38_ligand_2_30.mol2(FDBF02914)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4h38 | ALA47 | -0.66 | 0.02 | -0.64 | 0.03 | -0.60 |
| 4h38 | VAL50 | -1.15 | -0.60 | -1.75 | -0.18 | -1.93 |
| 4h38 | ARG51 | -1.08 | 1.16 | 0.08 | -0.74 | -0.66 |
| 4h38 | VAL54 | -0.70 | 0.03 | -0.67 | -0.06 | -0.73 |
| 4h38 | LEU93 | -0.38 | -0.02 | -0.4 | 0.02 | -0.38 |
| 4h38 | LEU100 | -0.73 | -0.02 | -0.75 | -0.05 | -0.80 |
