Binding information for 4eki_ligand_3_36.mol2(FDBF02689)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eki_ligand_3_36.mol2 | 4eki | 0.703704 | -7.20 | N(C(=O)NCC)c1ccccc1 | 12 |
Structure and binding mode of 4eki_ligand_3_36.mol2(FDBF02689)
Important binding residues for 4eki_ligand_3_36.mol2(FDBF02689)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eki | LEU143 | -0.24 | -0.12 | -0.36 | -0.02 | -0.37 |
| 4eki | VAL144 | -0.49 | -0.14 | -0.63 | 0.03 | -0.61 |
| 4eki | GLY165 | -0.48 | -0.27 | -0.75 | 0.35 | -0.39 |
| 4eki | GLN168 | -0.55 | -0.78 | -1.33 | 1.00 | -0.33 |
| 4eki | VAL169 | -1.62 | 0.30 | -1.32 | -0.49 | -1.80 |
| 4eki | PHE239 | -0.99 | -0.09 | -1.08 | 0.57 | -0.51 |
| 4eki | VAL240 | -0.90 | -0.17 | -1.07 | 0.08 | -0.99 |
| 4eki | ASN241 | -1.99 | -2.62 | -4.61 | 2.11 | -2.50 |
| 4eki | VAL267 | -0.25 | -0.28 | -0.53 | 0.12 | -0.41 |
