Binding information for 4gr0_ligand_3_0.mol2(FDBF00026)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gr0_ligand_3_0.mol2 | 4gr0 | 1 | -6.03 | O=C(N)C(C)C | 6 |
Structure and binding mode of 4gr0_ligand_3_0.mol2(FDBF00026)
Important binding residues for 4gr0_ligand_3_0.mol2(FDBF00026)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gr0 | ILE180 | -1.40 | -1.65 | -3.05 | 0.35 | -2.70 |
| 4gr0 | LEU181 | -0.57 | -3.60 | -4.17 | 1.27 | -2.90 |
| 4gr0 | PRO238 | -0.54 | -1.74 | -2.28 | 1.59 | -0.68 |
