Binding information for 4k3h_ligand_2_8.mol2(FDBF00652)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k3h_ligand_2_8.mol2 | 4k3h | 0.694444 | -7.25 | c1(ccc(cc1)N(C)C)C | 10 |
Structure and binding mode of 4k3h_ligand_2_8.mol2(FDBF00652)
Important binding residues for 4k3h_ligand_2_8.mol2(FDBF00652)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k3h | ALA46 | -0.59 | -0.10 | -0.69 | -0.08 | -0.77 |
| 4k3h | ALA33 | -0.29 | 0.09 | -0.2 | -0.33 | -0.52 |
| 4k3h | ASN34 | -2.25 | 0.77 | -1.48 | -0.09 | -1.57 |
| 4k3h | PHE49 | -0.13 | -0.05 | -0.18 | -0.12 | -0.31 |
| 4k3h | LEU90 | -0.72 | 0.27 | -0.45 | 0.07 | -0.38 |
| 4k3h | TYR96 | -1.15 | 0.20 | -0.95 | 0.05 | -0.89 |
