Binding information for 3gy3_ligand_2_26.mol2(FDBF01715)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gy3_ligand_2_26.mol2 | 3gy3 | 1 | -6.19 | c1(ccc(cc1)C(=N)N)OC | 11 |
Structure and binding mode of 3gy3_ligand_2_26.mol2(FDBF01715)
Important binding residues for 3gy3_ligand_2_26.mol2(FDBF01715)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gy3 | ASN97 | -0.17 | -1.96 | -2.13 | 1.58 | -0.55 |
| 3gy3 | LEU99 | -2.07 | 0.13 | -1.94 | -0.32 | -2.26 |
| 3gy3 | TRP215 | -1.83 | 0.26 | -1.57 | 0.30 | -1.27 |
