Binding information for 3cct_ligand_2_35.mol2(FDBF00681)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_2_35.mol2 | 3cct | 1 | -5.71 | C(CO)CO | 5 |
Structure and binding mode of 3cct_ligand_2_35.mol2(FDBF00681)
Important binding residues for 3cct_ligand_2_35.mol2(FDBF00681)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | ASN755 | -0.26 | -1.75 | -2.01 | -0.34 | -2.36 |
| 3cct | LEU853 | -0.42 | 0.02 | -0.4 | -0.10 | -0.50 |
| 3cct | ARG590 | 0.77 | -7.60 | -6.83 | 4.11 | -2.72 |
| 3cct | ASP690 | 0.23 | -6.31 | -6.08 | 5.54 | -0.54 |
| 3cct | LYS691 | 0.03 | -4.06 | -4.03 | 0.64 | -3.39 |
