Binding information for 4elb_ligand_1_1.mol2(FDBF05926)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4elb_ligand_1_1.mol2 | 4elb | 0.278146 | -8.22 | c1(ccccc1)/C=C/C(=O)N1[NH]=Cc2ccccc2C1 | 20 |
Structure and binding mode of 4elb_ligand_1_1.mol2(FDBF05926)
Important binding residues for 4elb_ligand_1_1.mol2(FDBF05926)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4elb | LEU21 | -1.24 | 0.53 | -0.71 | -0.65 | -1.36 |
| 4elb | LEU29 | -1.97 | -1.03 | -3 | 1.82 | -1.18 |
| 4elb | LYS33 | -1.80 | 23.80 | 22 | -22.89 | -0.89 |
| 4elb | ILE51 | -1.80 | 0.24 | -1.56 | -0.36 | -1.92 |
| 4elb | ARG53 | -0.87 | 16.26 | 15.39 | -15.76 | -0.38 |
