Binding information for 2yk1_ligand_frag_1.mol2(FDBF00209)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yk1_ligand_frag_1.mol2 | 2yk1 | 1 | -6.26 | [NH+]1(CCCC1)C | 6 |
Structure and binding mode of 2yk1_ligand_frag_1.mol2(FDBF00209)
Important binding residues for 2yk1_ligand_frag_1.mol2(FDBF00209)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yk1 | ILE29 | -0.29 | -0.11 | -0.4 | 0.09 | -0.31 |
| 2yk1 | ILE37 | -0.24 | -13.74 | -13.98 | 13.68 | -0.31 |
| 2yk1 | VAL93 | -0.25 | 0.78 | 0.53 | -0.89 | -0.36 |
| 2yk1 | TRP95 | -1.02 | -0.85 | -1.87 | 0.84 | -1.03 |
| 2yk1 | TYR34 | -1.85 | -1.33 | -3.18 | 1.17 | -2.01 |
| 2yk1 | ALA89 | -0.43 | 0.53 | 0.1 | -0.43 | -0.34 |
| 2yk1 | TRP96 | -2.28 | -1.77 | -4.05 | 1.91 | -2.15 |
| 2yk1 | PHE98 | -0.57 | -14.27 | -14.84 | 14.41 | -0.43 |
