Binding information for 1elb_ligand_3_11.mol2(FDBF04541)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1elb_ligand_3_11.mol2 | 1elb | 0.894737 | -5.58 | C(=O)(NCC)C(F)(F)F | 9 |
Structure and binding mode of 1elb_ligand_3_11.mol2(FDBF04541)
Important binding residues for 1elb_ligand_3_11.mol2(FDBF04541)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1elb | VAL103 | -0.33 | 0.11 | -0.22 | -0.18 | -0.39 |
| 1elb | GLN200 | -0.79 | -0.60 | -1.39 | 1.02 | -0.37 |
| 1elb | SER203 | -0.69 | -0.15 | -0.84 | -0.25 | -1.08 |
