Binding information for 4kmz_ligand_3_15.mol2(FDBF00050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kmz_ligand_3_15.mol2 | 4kmz | 1 | -7.06 | C(=O)(N)c1ccc(NC)cc1 | 11 |
Structure and binding mode of 4kmz_ligand_3_15.mol2(FDBF00050)
Important binding residues for 4kmz_ligand_3_15.mol2(FDBF00050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kmz | TYR76 | -1.75 | 0.31 | -1.44 | 0.14 | -1.29 |
| 4kmz | PHE78 | -0.90 | 0.20 | -0.7 | 0.35 | -0.35 |
| 4kmz | TRP118 | -1.77 | -0.14 | -1.91 | 1.03 | -0.88 |
| 4kmz | TRP150 | -0.53 | -0.77 | -1.3 | 0.87 | -0.43 |
| 4kmz | HIS151 | -1.36 | -3.22 | -4.58 | 2.66 | -1.93 |
