Binding information for 1ind_ligand_3_193.mol2(FDBF00450)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ind_ligand_3_193.mol2 | 1ind | 1 | -5.54 | CC[NH2+]CC(=O)O | 7 |
Structure and binding mode of 1ind_ligand_3_193.mol2(FDBF00450)
Important binding residues for 1ind_ligand_3_193.mol2(FDBF00450)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ind | TYR34 | -0.81 | -0.37 | -1.18 | 0.47 | -0.71 |
| 1ind | TRP93 | -2.06 | -0.50 | -2.56 | 0.64 | -1.93 |
| 1ind | TRP98 | -0.35 | -4.71 | -5.06 | 2.37 | -2.69 |
| 1ind | THR33 | -0.57 | -0.59 | -1.16 | 0.44 | -0.73 |
| 1ind | THR50 | -0.36 | -2.03 | -2.39 | 2.01 | -0.37 |
| 1ind | LEU52 | -0.53 | 0.19 | -0.34 | -0.24 | -0.58 |
| 1ind | HIS99 | -0.62 | -1.85 | -2.47 | 1.67 | -0.80 |
