Binding information for 4gmc_ligand_frag_0.mol2(FDBF02171)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gmc_ligand_frag_0.mol2 | 4gmc | 0.884615 | -6.80 | C1C[C@@H]2[C@H](CC1)C[C@@H]([NH2+]2)[C@H]1CCOC1 | 14 |
Structure and binding mode of 4gmc_ligand_frag_0.mol2(FDBF02171)
Important binding residues for 4gmc_ligand_frag_0.mol2(FDBF02171)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gmc | LEU392 | -0.65 | -0.07 | -0.72 | 0.17 | -0.55 |
| 4gmc | ALA393 | -0.59 | -0.26 | -0.85 | 0.22 | -0.63 |
| 4gmc | ALA396 | -1.05 | -0.04 | -1.09 | -0.18 | -1.27 |
| 4gmc | LEU492 | -1.17 | -0.50 | -1.67 | 0.79 | -0.88 |
| 4gmc | VAL494 | -1.63 | -0.62 | -2.25 | 0.07 | -2.18 |
| 4gmc | PRO495 | -0.70 | 0.59 | -0.11 | -0.30 | -0.42 |
| 4gmc | TRP500 | -0.71 | 0.00 | -0.71 | 0.18 | -0.53 |
