Binding information for 4rce_ligand_2_5.mol2(FDBF00020)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rce_ligand_2_5.mol2 | 4rce | 1 | -6.01 | OCC(C)(C)C | 6 |
Structure and binding mode of 4rce_ligand_2_5.mol2(FDBF00020)
Important binding residues for 4rce_ligand_2_5.mol2(FDBF00020)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rce | SER35 | -0.85 | 0.27 | -0.58 | -0.30 | -0.88 |
| 4rce | VAL69 | -0.54 | -0.02 | -0.56 | -0.11 | -0.67 |
| 4rce | TYR71 | -0.94 | 0.03 | -0.91 | 0.17 | -0.75 |
| 4rce | ILE126 | -0.87 | 0.14 | -0.73 | 0.17 | -0.56 |
