Binding information for 2bkt_ligand_4_312.mol2(FDBF00169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bkt_ligand_4_312.mol2 | 2bkt | 1 | -5.82 | O(C)CCC | 5 |
Structure and binding mode of 2bkt_ligand_4_312.mol2(FDBF00169)
Important binding residues for 2bkt_ligand_4_312.mol2(FDBF00169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bkt | TRP40 | -2.01 | -0.57 | -2.58 | 0.57 | -2.01 |
| 2bkt | VAL41 | -0.27 | 0.14 | -0.13 | -0.20 | -0.33 |
| 2bkt | LEU76 | -0.57 | 0.01 | -0.56 | 0.17 | -0.40 |
| 2bkt | MET109 | -0.74 | 0.08 | -0.66 | 0.17 | -0.49 |
| 2bkt | PHE114 | -1.08 | -0.14 | -1.22 | 0.16 | -1.06 |
| 2bkt | VAL122 | -0.52 | 0.04 | -0.48 | -0.15 | -0.63 |
