Binding information for 1eat_ligand_3_15.mol2(FDBF00782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1eat_ligand_3_15.mol2 | 1eat | 1 | -6.23 | C(=O)N[C@H](CO)C(C)C | 9 |
Structure and binding mode of 1eat_ligand_3_15.mol2(FDBF00782)
Important binding residues for 1eat_ligand_3_15.mol2(FDBF00782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1eat | HIS57 | -0.94 | 0.76 | -0.18 | -0.70 | -0.87 |
| 1eat | CYS191 | -0.92 | -1.08 | -2 | 0.63 | -1.37 |
| 1eat | GLN192 | -2.07 | -3.77 | -5.84 | 3.36 | -2.49 |
| 1eat | PHE215 | -1.01 | -0.15 | -1.16 | 0.44 | -0.72 |
| 1eat | VAL216 | -0.85 | -0.09 | -0.94 | 0.15 | -0.79 |
