Binding information for 4eki_ligand_4_84.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eki_ligand_4_84.mol2 | 4eki | 0.43956 | -7.28 | N(C(=O)NCCC)c1ccccc1 | 13 |
Structure and binding mode of 4eki_ligand_4_84.mol2(FDBF04262)
Important binding residues for 4eki_ligand_4_84.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eki | LEU143 | -0.24 | -0.12 | -0.36 | -0.01 | -0.37 |
| 4eki | VAL144 | -0.50 | -0.15 | -0.65 | 0.03 | -0.61 |
| 4eki | GLY165 | -0.70 | -0.27 | -0.97 | 0.40 | -0.57 |
| 4eki | GLN168 | -0.56 | -0.78 | -1.34 | 1.01 | -0.34 |
| 4eki | VAL169 | -1.63 | 0.29 | -1.34 | -0.48 | -1.82 |
| 4eki | PHE239 | -0.99 | -0.09 | -1.08 | 0.57 | -0.52 |
| 4eki | VAL240 | -0.91 | -0.17 | -1.08 | 0.06 | -1.02 |
| 4eki | ASN241 | -2.06 | -2.62 | -4.68 | 2.15 | -2.53 |
| 4eki | VAL267 | -0.25 | -0.28 | -0.53 | 0.12 | -0.41 |
