Binding information for 3eq9_ligand_frag_7.mol2(FDBF00002)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eq9_ligand_frag_7.mol2 | 3eq9 | 1 | -6.30 | C(=O)N1CCCC1 | 7 |
Structure and binding mode of 3eq9_ligand_frag_7.mol2(FDBF00002)
Important binding residues for 3eq9_ligand_frag_7.mol2(FDBF00002)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eq9 | PHE476 | -0.97 | -0.41 | -1.38 | 0.68 | -0.70 |
| 3eq9 | ASN555 | -0.41 | 0.38 | -0.03 | -0.61 | -0.63 |
| 3eq9 | TRP595 | -2.39 | -0.77 | -3.16 | 1.66 | -1.50 |
| 3eq9 | ARG643 | -0.68 | -11.08 | -11.76 | 8.22 | -3.55 |
| 3eq9 | VAL644 | -0.49 | 0.10 | -0.39 | -0.17 | -0.56 |
