Binding information for 3ipq_ligand_5_825.mol2(FDBF00634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipq_ligand_5_825.mol2 | 3ipq | 1 | -5.43 | C(O)CC[NH2+]C | 6 |
Structure and binding mode of 3ipq_ligand_5_825.mol2(FDBF00634)
Important binding residues for 3ipq_ligand_5_825.mol2(FDBF00634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipq | PHE257 | -1.48 | -2.86 | -4.34 | 2.83 | -1.51 |
| 3ipq | THR258 | -0.29 | -0.36 | -0.65 | 0.23 | -0.42 |
| 3ipq | ALA261 | -0.88 | 1.16 | 0.28 | -1.50 | -1.22 |
| 3ipq | PHE315 | -1.49 | 0.19 | -1.3 | -0.03 | -1.33 |
