Binding information for 2o4k_ligand_3_549.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4k_ligand_3_549.mol2 | 2o4k | 0.488636 | -6.94 | [NH3+]Cc1ccc(cc1)c1ccccn1 | 14 |
Structure and binding mode of 2o4k_ligand_3_549.mol2(FDBF03733)
Important binding residues for 2o4k_ligand_3_549.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4k | ASP25 | -0.11 | -29.59 | -29.7 | 29.33 | -0.37 |
| 2o4k | GLY27 | -0.65 | -3.27 | -3.92 | 3.32 | -0.60 |
| 2o4k | ILE50 | -0.90 | 1.01 | 0.11 | -1.19 | -1.08 |
| 2o4k | PHE53 | -0.63 | 0.01 | -0.62 | -0.06 | -0.67 |
| 2o4k | ASP25 | -0.45 | -36.31 | -36.76 | 35.73 | -1.04 |
| 2o4k | PRO81 | -1.60 | 1.26 | -0.34 | -1.19 | -1.53 |
| 2o4k | VAL82 | -1.43 | -0.53 | -1.96 | 0.55 | -1.40 |
| 2o4k | ILE84 | -0.76 | 1.00 | 0.24 | -1.01 | -0.77 |
