Binding information for 3ixj_ligand_4_3871.mol2(FDBF00039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ixj_ligand_4_3871.mol2 | 3ixj | 1 | -6.66 | CNC(=O)[C@@H](NC=O)C(C)C | 11 |
Structure and binding mode of 3ixj_ligand_4_3871.mol2(FDBF00039)
Important binding residues for 3ixj_ligand_4_3871.mol2(FDBF00039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ixj | GLY82 | -0.14 | -2.43 | -2.57 | 2.12 | -0.45 |
| 3ixj | PRO118 | -0.95 | -3.84 | -4.79 | 2.85 | -1.93 |
| 3ixj | TYR119 | -2.28 | -2.58 | -4.86 | 2.15 | -2.71 |
| 3ixj | THR120 | -0.64 | -3.10 | -3.74 | 3.06 | -0.68 |
