Binding information for 4ngp_ligand_5_7260.mol2(FDBF07586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngp_ligand_5_7260.mol2 | 4ngp | 0.859649 | -6.47 | CCNC(=O)c1c(cccc1)OC | 13 |
Structure and binding mode of 4ngp_ligand_5_7260.mol2(FDBF07586)
Important binding residues for 4ngp_ligand_5_7260.mol2(FDBF07586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngp | ARG463 | -1.57 | 1.01 | -0.56 | -0.76 | -1.32 |
| 4ngp | TRP541 | -0.78 | -0.08 | -0.86 | 0.48 | -0.39 |
| 4ngp | PHE546 | -2.00 | -0.31 | -2.31 | 0.22 | -2.10 |
| 4ngp | GLY548 | -0.62 | 0.82 | 0.2 | -0.61 | -0.41 |
| 4ngp | TYR700 | -1.90 | -0.86 | -2.76 | 0.91 | -1.84 |
