Binding information for 4ht0_ligand_frag_3.mol2(FDBF03061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ht0_ligand_frag_3.mol2 | 4ht0 | 1 | -5.65 | c1nc(cc(n1)C)C | 8 |
Structure and binding mode of 4ht0_ligand_frag_3.mol2(FDBF03061)
Important binding residues for 4ht0_ligand_frag_3.mol2(FDBF03061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ht0 | VAL135 | -0.37 | 0.04 | -0.33 | -0.04 | -0.37 |
| 4ht0 | LEU198 | -0.42 | -0.05 | -0.47 | 0.08 | -0.40 |
| 4ht0 | PRO202 | -0.74 | -0.39 | -1.13 | 0.24 | -0.89 |
