Binding information for 4gr3_ligand_7_426.mol2(FDBF00348)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gr3_ligand_7_426.mol2 | 4gr3 | 1 | -6.70 | [C@H](C(=O)NC)(NC(=O)C(C)C)C | 12 |
Structure and binding mode of 4gr3_ligand_7_426.mol2(FDBF00348)
Important binding residues for 4gr3_ligand_7_426.mol2(FDBF00348)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gr3 | GLY179 | -0.66 | -2.06 | -2.72 | 1.58 | -1.14 |
| 4gr3 | ILE180 | -1.48 | -1.61 | -3.09 | 0.73 | -2.36 |
| 4gr3 | LEU181 | -1.95 | -3.32 | -5.27 | 1.35 | -3.92 |
| 4gr3 | PRO238 | -0.85 | -1.45 | -2.3 | 1.41 | -0.90 |
| 4gr3 | THR239 | -0.87 | -3.45 | -4.32 | 1.53 | -2.80 |
| 4gr3 | TYR240 | -0.19 | -2.93 | -3.12 | 1.03 | -2.09 |
