Binding information for 4ngp_ligand_3_514.mol2(FDBF07614)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngp_ligand_3_514.mol2 | 4ngp | 0.773585 | -6.23 | CNC(=O)c1c(cccc1)O | 11 |
Structure and binding mode of 4ngp_ligand_3_514.mol2(FDBF07614)
Important binding residues for 4ngp_ligand_3_514.mol2(FDBF07614)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngp | ARG463 | -1.44 | 1.68 | 0.24 | -1.60 | -1.36 |
| 4ngp | TRP541 | -0.72 | -0.12 | -0.84 | 0.47 | -0.37 |
| 4ngp | PHE546 | -1.75 | -0.26 | -2.01 | 0.10 | -1.91 |
| 4ngp | GLY548 | -0.49 | 0.82 | 0.33 | -0.63 | -0.31 |
| 4ngp | TYR700 | -1.13 | -0.90 | -2.03 | 0.78 | -1.26 |
