Binding information for 1ind_ligand_3_192.mol2(FDBF00450)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ind_ligand_3_192.mol2 | 1ind | 1 | -5.53 | CC[NH2+]CC(=O)O | 7 |
Structure and binding mode of 1ind_ligand_3_192.mol2(FDBF00450)
Important binding residues for 1ind_ligand_3_192.mol2(FDBF00450)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ind | TYR34 | -1.87 | 1.04 | -0.83 | -0.59 | -1.42 |
| 1ind | TRP93 | -1.82 | -0.97 | -2.79 | 0.82 | -1.98 |
| 1ind | TRP98 | -0.85 | -0.43 | -1.28 | 0.82 | -0.46 |
| 1ind | LEU52 | -0.30 | 0.39 | 0.09 | -0.46 | -0.36 |
| 1ind | HIS99 | -0.57 | -0.24 | -0.81 | 0.43 | -0.39 |
| 1ind | ARG100 | -1.23 | -13.63 | -14.86 | 11.31 | -3.56 |
