Binding information for 3ipq_ligand_3_203.mol2(FDBF00001)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipq_ligand_3_203.mol2 | 3ipq | 0.285714 | -5.52 | C/C=[NH]/C | 4 |
Structure and binding mode of 3ipq_ligand_3_203.mol2(FDBF00001)
Important binding residues for 3ipq_ligand_3_203.mol2(FDBF00001)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipq | PHE257 | -1.18 | -2.69 | -3.87 | 2.41 | -1.46 |
| 3ipq | ALA261 | -0.42 | 1.30 | 0.88 | -1.40 | -0.53 |
| 3ipq | PHE315 | -0.83 | -0.33 | -1.16 | -0.30 | -1.46 |
| 3ipq | PHE326 | -0.54 | 0.64 | 0.1 | -0.56 | -0.45 |
