Binding information for 4dkt_ligand_2_35.mol2(FDBF01114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dkt_ligand_2_35.mol2 | 4dkt | 0.571429 | -5.65 | CNC(=N)C | 5 |
Structure and binding mode of 4dkt_ligand_2_35.mol2(FDBF01114)
Important binding residues for 4dkt_ligand_2_35.mol2(FDBF01114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dkt | TRP347 | -0.98 | -0.49 | -1.47 | 0.37 | -1.10 |
| 4dkt | GLN349 | -0.22 | 0.26 | 0.04 | -0.55 | -0.50 |
| 4dkt | GLY408 | -0.27 | -0.44 | -0.71 | -0.14 | -0.85 |
| 4dkt | VAL469 | -0.60 | -0.20 | -0.8 | -0.15 | -0.95 |
