Binding information for 3cr5_ligand_3_55.mol2(FDBF01715)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cr5_ligand_3_55.mol2 | 3cr5 | 0.952381 | -6.68 | O(CC)c1ccc(cc1)C(=N)N | 12 |
Structure and binding mode of 3cr5_ligand_3_55.mol2(FDBF01715)
Important binding residues for 3cr5_ligand_3_55.mol2(FDBF01715)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cr5 | PHE43 | -0.76 | -0.25 | -1.01 | 0.27 | -0.73 |
| 3cr5 | PHE88 | -2.29 | -0.16 | -2.45 | 0.67 | -1.78 |
