Binding information for 3ipq_ligand_4_597.mol2(FDBF03081)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipq_ligand_4_597.mol2 | 3ipq | 0.5 | -5.80 | C/C=[NH]/CC | 5 |
Structure and binding mode of 3ipq_ligand_4_597.mol2(FDBF03081)
Important binding residues for 3ipq_ligand_4_597.mol2(FDBF03081)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipq | PHE257 | -1.23 | -2.63 | -3.86 | 2.35 | -1.51 |
| 3ipq | ALA261 | -0.44 | 1.27 | 0.83 | -1.37 | -0.54 |
| 3ipq | PHE315 | -0.97 | -0.26 | -1.23 | -0.34 | -1.57 |
| 3ipq | PHE326 | -0.76 | 0.60 | -0.16 | -0.50 | -0.66 |
