Binding information for 4rlk_ligand.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rlk_ligand.mol2 | 4rlk | 0.477778 | -10.09 | O=C(O)c1ccc(/C=N/N=C2c3ccccc3c3ccccc23)cc1 | 26 |
Structure and binding mode of 4rlk_ligand.mol2(FDBF02114)
Important binding residues for 4rlk_ligand.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rlk | VAL45 | -2.75 | -0.79 | -3.54 | 1.13 | -2.41 |
| 4rlk | GLY46 | -0.63 | 0.03 | -0.6 | 0.17 | -0.44 |
| 4rlk | VAL53 | -1.57 | -0.92 | -2.49 | 0.43 | -2.06 |
| 4rlk | ILE66 | -1.71 | -0.63 | -2.34 | 0.33 | -2.01 |
| 4rlk | LYS68 | 0.86 | -48.06 | -47.2 | 39.43 | -7.78 |
| 4rlk | PHE113 | -1.90 | 0.07 | -1.83 | 0.65 | -1.18 |
| 4rlk | ASN117 | -0.55 | -0.03 | -0.58 | 0.26 | -0.31 |
| 4rlk | ASN118 | -2.38 | -0.24 | -2.62 | 0.92 | -1.71 |
| 4rlk | MET163 | -1.84 | -17.50 | -19.34 | 18.35 | -0.99 |
| 4rlk | ILE174 | -2.44 | -5.00 | -7.44 | 2.71 | -4.72 |
| 4rlk | ASP175 | -0.78 | 24.54 | 23.76 | -27.11 | -3.35 |
