Binding information for 3g1v_ligand_frag_0.mol2(FDBF02504)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3g1v_ligand_frag_0.mol2 | 3g1v | 0.324786 | -6.25 | F[C@H]1C(=O)NC(=O)N=C1 | 9 |
Structure and binding mode of 3g1v_ligand_frag_0.mol2(FDBF02504)
Important binding residues for 3g1v_ligand_frag_0.mol2(FDBF02504)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3g1v | MET126 | -0.90 | -0.94 | -1.84 | 0.51 | -1.33 |
| 3g1v | SER127 | 0.41 | -4.41 | -4 | 0.39 | -3.62 |
| 3g1v | HIS128 | -0.30 | -0.16 | -0.46 | 0.02 | -0.43 |
| 3g1v | PRO180 | -1.63 | -0.15 | -1.78 | 0.48 | -1.31 |
| 3g1v | GLN185 | 0.10 | -4.03 | -3.93 | 2.25 | -1.68 |
| 3g1v | ASP75 | -0.58 | -4.36 | -4.94 | 4.15 | -0.79 |
| 3g1v | ILE76 | -1.22 | 0.02 | -1.2 | -0.05 | -1.25 |
