Binding information for 3g4g_ligand_frag_1.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3g4g_ligand_frag_1.mol2 | 3g4g | 1 | -7.07 | c1(ccccc1)N(=O)=O | 9 |
Structure and binding mode of 3g4g_ligand_frag_1.mol2(FDBF00779)
Important binding residues for 3g4g_ligand_frag_1.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3g4g | VAL193 | -0.75 | 0.08 | -0.67 | -0.05 | -0.72 |
| 3g4g | PHE196 | -2.02 | -0.10 | -2.12 | 0.61 | -1.51 |
| 3g4g | ILE502 | -0.48 | 0.21 | -0.27 | -0.27 | -0.54 |
| 3g4g | PHE506 | -0.67 | -0.03 | -0.7 | 0.10 | -0.61 |
| 3g4g | MET523 | -0.97 | 0.18 | -0.79 | -0.03 | -0.82 |
| 3g4g | SER534 | -1.49 | -0.13 | -1.62 | 1.14 | -0.48 |
| 3g4g | GLN535 | -0.86 | 0.09 | -0.77 | 0.15 | -0.62 |
| 3g4g | GLY537 | -0.15 | -0.36 | -0.51 | 0.18 | -0.32 |
| 3g4g | PHE538 | -0.86 | -0.70 | -1.56 | 0.55 | -1.02 |
