Binding information for 4rg0_ligand_1_6.mol2(FDBF01637)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rg0_ligand_1_6.mol2 | 4rg0 | 0.755102 | -5.77 | N1(CC[NH+](CC1)C)c1cccnc1 | 13 |
Structure and binding mode of 4rg0_ligand_1_6.mol2(FDBF01637)
Important binding residues for 4rg0_ligand_1_6.mol2(FDBF01637)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rg0 | LEU408 | -2.12 | -3.24 | -5.36 | 3.40 | -1.97 |
| 4rg0 | TYR476 | -0.67 | -0.02 | -0.69 | 0.31 | -0.38 |
| 4rg0 | MET477 | -0.25 | -1.96 | -2.21 | 1.80 | -0.41 |
| 4rg0 | ASN479 | -0.56 | -0.95 | -1.51 | 0.94 | -0.57 |
| 4rg0 | GLY480 | -1.00 | 0.87 | -0.13 | -0.79 | -0.92 |
