Binding information for 4elb_ligand_1_0.mol2(FDBF05926)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4elb_ligand_1_0.mol2 | 4elb | 0.25 | -7.96 | c1(ccccc1)[C@@H]1N(C(=O)C=C)[NH]=Cc2ccccc12 | 20 |
Structure and binding mode of 4elb_ligand_1_0.mol2(FDBF05926)
Important binding residues for 4elb_ligand_1_0.mol2(FDBF05926)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4elb | LEU29 | -3.25 | -1.27 | -4.52 | 1.73 | -2.79 |
| 4elb | LYS33 | -2.34 | 24.69 | 22.35 | -23.43 | -1.08 |
| 4elb | ILE51 | -0.91 | 0.21 | -0.7 | -0.29 | -0.99 |
| 4elb | PHE96 | -0.60 | -0.10 | -0.7 | 0.20 | -0.51 |
