Binding information for 4ngp_ligand_5_5440.mol2(FDBF00860)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngp_ligand_5_5440.mol2 | 4ngp | 0.890909 | -6.44 | CNC(=O)c1c(cccc1)OCC | 13 |
Structure and binding mode of 4ngp_ligand_5_5440.mol2(FDBF00860)
Important binding residues for 4ngp_ligand_5_5440.mol2(FDBF00860)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngp | ARG463 | -1.59 | 0.89 | -0.7 | -0.63 | -1.33 |
| 4ngp | TRP541 | -0.80 | -0.09 | -0.89 | 0.50 | -0.39 |
| 4ngp | PHE546 | -2.11 | -0.35 | -2.46 | 0.25 | -2.21 |
| 4ngp | GLY548 | -0.50 | 0.77 | 0.27 | -0.59 | -0.31 |
| 4ngp | TYR700 | -1.59 | -0.78 | -2.37 | 1.05 | -1.33 |
| 4ngp | ALA701 | -0.50 | 0.20 | -0.3 | -0.12 | -0.42 |
