Binding information for 3gy3_ligand_3_55.mol2(FDBF01715)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gy3_ligand_3_55.mol2 | 3gy3 | 0.952381 | -6.37 | CCOc1ccc(cc1)C(=N)N | 12 |
Structure and binding mode of 3gy3_ligand_3_55.mol2(FDBF01715)
Important binding residues for 3gy3_ligand_3_55.mol2(FDBF01715)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gy3 | ASN97 | -0.18 | -1.94 | -2.12 | 1.57 | -0.54 |
| 3gy3 | LEU99 | -2.14 | 0.12 | -2.02 | -0.33 | -2.35 |
| 3gy3 | TRP215 | -1.91 | 0.27 | -1.64 | 0.33 | -1.31 |
