Binding information for 3eig_ligand_3_15.mol2(FDBF00050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eig_ligand_3_15.mol2 | 3eig | 1 | -6.82 | CN(C)c1ccc(cc1)C(=O)N | 12 |
Structure and binding mode of 3eig_ligand_3_15.mol2(FDBF00050)
Important binding residues for 3eig_ligand_3_15.mol2(FDBF00050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eig | LEU22 | -0.97 | 0.18 | -0.79 | -0.34 | -1.13 |
| 3eig | ARG31 | -1.36 | -3.28 | -4.64 | 3.70 | -0.94 |
| 3eig | PHE34 | -0.88 | 0.08 | -0.8 | 0.23 | -0.58 |
| 3eig | ILE60 | -2.27 | -0.87 | -3.14 | 0.38 | -2.76 |
| 3eig | PRO61 | -0.83 | 0.25 | -0.58 | -0.00 | -0.58 |
| 3eig | ASN64 | -0.22 | -5.42 | -5.64 | 3.12 | -2.52 |
| 3eig | LEU67 | -0.73 | 0.02 | -0.71 | -0.01 | -0.72 |
