Binding information for 3ip9_ligand_1_1.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ip9_ligand_1_1.mol2 | 3ip9 | 1 | -6.25 | CCC(=O)O | 5 |
Structure and binding mode of 3ip9_ligand_1_1.mol2(FDBF00047)
Important binding residues for 3ip9_ligand_1_1.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ip9 | ASN78 | -0.70 | -4.83 | -5.53 | 2.17 | -3.37 |
| 3ip9 | SER79 | 2.91 | -19.51 | -16.6 | 13.25 | -3.35 |
| 3ip9 | ALA101 | -0.44 | -5.84 | -6.28 | 2.76 | -3.52 |
| 3ip9 | THR102 | -0.74 | -2.71 | -3.45 | 1.78 | -1.67 |
| 3ip9 | ASN103 | -0.22 | -3.41 | -3.63 | 3.14 | -0.49 |
| 3ip9 | ARG116 | -0.03 | -6.81 | -6.84 | 6.50 | -0.34 |
