Binding information for 3cd7_ligand_3_100.mol2(FDBF00045)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd7_ligand_3_100.mol2 | 3cd7 | 1 | -5.99 | C(O)C[C@@H](C)O | 6 |
Structure and binding mode of 3cd7_ligand_3_100.mol2(FDBF00045)
Important binding residues for 3cd7_ligand_3_100.mol2(FDBF00045)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd7 | HIS752 | -0.78 | 0.21 | -0.57 | 0.10 | -0.47 |
| 3cd7 | ASN755 | -0.66 | -1.51 | -2.17 | -0.28 | -2.44 |
| 3cd7 | LEU853 | -0.78 | 0.04 | -0.74 | -0.12 | -0.86 |
| 3cd7 | ARG590 | -0.10 | -6.32 | -6.42 | 4.02 | -2.40 |
| 3cd7 | MET657 | -0.46 | -0.15 | -0.61 | 0.18 | -0.43 |
| 3cd7 | ASP690 | -0.22 | -5.53 | -5.75 | 5.42 | -0.33 |
| 3cd7 | LYS691 | 0.05 | -4.53 | -4.48 | 0.97 | -3.51 |
