Binding information for 3ddu_ligand_frag_1.mol2(FDBF00002)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ddu_ligand_frag_1.mol2 | 3ddu | 1 | -6.35 | C(=O)N1CCCC1 | 7 |
Structure and binding mode of 3ddu_ligand_frag_1.mol2(FDBF00002)
Important binding residues for 3ddu_ligand_frag_1.mol2(FDBF00002)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ddu | PHE476 | -1.26 | -0.41 | -1.67 | 0.75 | -0.92 |
| 3ddu | ASN555 | -0.49 | 0.03 | -0.46 | -0.05 | -0.52 |
| 3ddu | TRP595 | -2.42 | -1.98 | -4.4 | 3.70 | -0.69 |
| 3ddu | ARG643 | -0.38 | -11.80 | -12.18 | 8.27 | -3.92 |
| 3ddu | VAL644 | -0.68 | 0.12 | -0.56 | -0.18 | -0.75 |
