Binding information for 3fkt_ligand_2_1.mol2(FDBF00497)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fkt_ligand_2_1.mol2 | 3fkt | 0.809524 | -6.84 | C(=O)(Nc1ccc(cc1)C)C | 11 |
Structure and binding mode of 3fkt_ligand_2_1.mol2(FDBF00497)
Important binding residues for 3fkt_ligand_2_1.mol2(FDBF00497)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fkt | LEU50 | -0.69 | -0.12 | -0.81 | 0.21 | -0.60 |
| 3fkt | PHE128 | 0.25 | -4.34 | -4.09 | 3.08 | -1.01 |
| 3fkt | ILE130 | -0.96 | -0.21 | -1.17 | 0.04 | -1.13 |
| 3fkt | TRP135 | -0.99 | -0.71 | -1.7 | 1.15 | -0.55 |
| 3fkt | ILE138 | -0.40 | -0.02 | -0.42 | -0.02 | -0.44 |
