Binding information for 4myq_ligand_frag_0.mol2(FDBF03061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4myq_ligand_frag_0.mol2 | 4myq | 0.933333 | -6.22 | c1nc(ccn1)C | 7 |
Structure and binding mode of 4myq_ligand_frag_0.mol2(FDBF03061)
Important binding residues for 4myq_ligand_frag_0.mol2(FDBF03061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4myq | THR579 | -0.66 | -0.22 | -0.88 | 0.21 | -0.67 |
| 4myq | ILE582 | -1.00 | 0.14 | -0.86 | -0.24 | -1.09 |
| 4myq | PHE586 | -0.48 | 0.11 | -0.37 | -0.03 | -0.40 |
| 4myq | GLN615 | -0.63 | -2.75 | -3.38 | 1.43 | -1.95 |
| 4myq | PHE618 | -1.81 | 0.37 | -1.44 | 0.16 | -1.28 |
