Binding information for 4ngp_ligand_4_2511.mol2(FDBF07618)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngp_ligand_4_2511.mol2 | 4ngp | 0.745455 | -6.50 | CCNC(=O)c1c(cccc1)O | 12 |
Structure and binding mode of 4ngp_ligand_4_2511.mol2(FDBF07618)
Important binding residues for 4ngp_ligand_4_2511.mol2(FDBF07618)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngp | ARG463 | -1.45 | 1.68 | 0.23 | -1.58 | -1.35 |
| 4ngp | TRP541 | -0.72 | -0.14 | -0.86 | 0.49 | -0.37 |
| 4ngp | PHE546 | -1.77 | -0.28 | -2.05 | 0.12 | -1.94 |
| 4ngp | GLY548 | -0.62 | 0.84 | 0.22 | -0.63 | -0.41 |
| 4ngp | TYR700 | -1.74 | -0.92 | -2.66 | 0.87 | -1.80 |
