Binding information for 4k9g_ligand_frag_1.mol2(FDBF00170)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k9g_ligand_frag_1.mol2 | 4k9g | 0.619048 | -5.75 | C1[NH2+]OCC1 | 5 |
Structure and binding mode of 4k9g_ligand_frag_1.mol2(FDBF00170)
Important binding residues for 4k9g_ligand_frag_1.mol2(FDBF00170)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k9g | TYR36 | -1.01 | -0.38 | -1.39 | 0.40 | -1.00 |
| 4k9g | ILE64 | -1.10 | 0.36 | -0.74 | -0.32 | -1.06 |
| 4k9g | TYR95 | -0.61 | -0.32 | -0.93 | 0.52 | -0.41 |
