Binding information for 4hw7_ligand_3_34.mol2(FDBF00167)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hw7_ligand_3_34.mol2 | 4hw7 | 0.828571 | -6.69 | c1(ccc(cc1)C(F)(F)F)C[NH3+] | 12 |
Structure and binding mode of 4hw7_ligand_3_34.mol2(FDBF00167)
Important binding residues for 4hw7_ligand_3_34.mol2(FDBF00167)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hw7 | GLU633 | -0.28 | -18.46 | -18.74 | 17.96 | -0.77 |
| 4hw7 | MET637 | -1.44 | -16.20 | -17.64 | 16.19 | -1.45 |
| 4hw7 | LEU649 | -0.09 | -17.51 | -17.6 | 17.29 | -0.31 |
| 4hw7 | GLU664 | -0.04 | -18.14 | -18.18 | 17.76 | -0.42 |
| 4hw7 | LEU769 | -0.56 | -10.12 | -10.68 | 10.02 | -0.67 |
| 4hw7 | ILE794 | -0.80 | -1.47 | -2.27 | 1.56 | -0.71 |
| 4hw7 | ASP796 | -1.03 | -27.00 | -28.03 | 26.25 | -1.78 |
| 4hw7 | PHE797 | -0.22 | -1.46 | -1.68 | 1.25 | -0.43 |
