Binding information for 3ipq_ligand_frag_13.mol2(FDBF00005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipq_ligand_frag_13.mol2 | 3ipq | 1 | -6.87 | c1ccccc1 | 6 |
Structure and binding mode of 3ipq_ligand_frag_13.mol2(FDBF00005)
Important binding residues for 3ipq_ligand_frag_13.mol2(FDBF00005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipq | THR302 | -0.32 | -0.11 | -0.43 | 0.13 | -0.31 |
| 3ipq | ILE313 | -0.44 | 0.09 | -0.35 | -0.04 | -0.39 |
| 3ipq | PHE326 | -1.81 | 0.62 | -1.19 | 0.21 | -0.97 |
| 3ipq | LEU331 | -0.42 | 0.05 | -0.37 | -0.01 | -0.37 |
| 3ipq | ILE336 | -0.67 | 0.00 | -0.67 | 0.13 | -0.54 |
| 3ipq | ILE339 | -1.46 | -0.15 | -1.61 | -0.14 | -1.75 |
| 3ipq | PHE340 | -0.74 | -0.08 | -0.82 | 0.29 | -0.53 |
