Binding information for 4eki_ligand_2_9.mol2(FDBF06333)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eki_ligand_2_9.mol2 | 4eki | 1 | -6.96 | N(C(=O)NC)c1ccccc1 | 11 |
Structure and binding mode of 4eki_ligand_2_9.mol2(FDBF06333)
Important binding residues for 4eki_ligand_2_9.mol2(FDBF06333)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eki | LEU143 | -0.23 | -0.11 | -0.34 | -0.02 | -0.36 |
| 4eki | VAL144 | -0.48 | -0.14 | -0.62 | 0.02 | -0.60 |
| 4eki | GLY165 | -0.41 | -0.24 | -0.65 | 0.32 | -0.33 |
| 4eki | VAL169 | -1.58 | 0.32 | -1.26 | -0.48 | -1.75 |
| 4eki | PHE239 | -0.98 | -0.08 | -1.06 | 0.56 | -0.50 |
| 4eki | VAL240 | -0.89 | -0.18 | -1.07 | 0.09 | -0.97 |
| 4eki | ASN241 | -1.86 | -2.61 | -4.47 | 2.10 | -2.37 |
| 4eki | VAL267 | -0.25 | -0.28 | -0.53 | 0.12 | -0.40 |
