Binding information for 2ofu_ligand_3_172.mol2(FDBF02612)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ofu_ligand_3_172.mol2 | 2ofu | 1 | -6.03 | O(C)c1cc(cc(N)c1)OC | 11 |
Structure and binding mode of 2ofu_ligand_3_172.mol2(FDBF02612)
Important binding residues for 2ofu_ligand_3_172.mol2(FDBF02612)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ofu | LEU251 | -1.74 | -0.20 | -1.94 | 0.03 | -1.91 |
| 2ofu | MET319 | -0.61 | -1.94 | -2.55 | 1.26 | -1.28 |
| 2ofu | ASN321 | -0.38 | 0.00 | -0.38 | -0.06 | -0.44 |
| 2ofu | GLY322 | -0.90 | -0.91 | -1.81 | 0.88 | -0.94 |
| 2ofu | LEU371 | -0.61 | 0.15 | -0.46 | -0.15 | -0.60 |
