Binding information for 3d4q_ligand_frag_3.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d4q_ligand_frag_3.mol2 | 3d4q | 1 | -6.25 | c1cnccc1 | 6 |
Structure and binding mode of 3d4q_ligand_frag_3.mol2(FDBF00014)
Important binding residues for 3d4q_ligand_frag_3.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d4q | ILE463 | -0.41 | 0.01 | -0.4 | -0.06 | -0.46 |
| 3d4q | VAL471 | -0.26 | 0.02 | -0.24 | -0.13 | -0.36 |
| 3d4q | ALA481 | -0.66 | -0.01 | -0.67 | -0.08 | -0.74 |
| 3d4q | LEU514 | -0.41 | -0.27 | -0.68 | 0.36 | -0.33 |
| 3d4q | TRP531 | -1.84 | -1.54 | -3.38 | 0.60 | -2.77 |
| 3d4q | CYS532 | 0.35 | -2.48 | -2.13 | 1.40 | -0.73 |
| 3d4q | PHE583 | -1.14 | -0.06 | -1.2 | 0.32 | -0.88 |
