Binding information for 4mm9_ligand_3_100.mol2(FDBF00161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_3_100.mol2 | 4mm9 | 0.827586 | -7.14 | O[NH2+][C@H](C)c1ccccc1 | 10 |
Structure and binding mode of 4mm9_ligand_3_100.mol2(FDBF00161)
Important binding residues for 4mm9_ligand_3_100.mol2(FDBF00161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -2.02 | -0.94 | -2.96 | 2.16 | -0.79 |
| 4mm9 | PRO101 | -0.45 | 0.03 | -0.42 | 0.11 | -0.31 |
| 4mm9 | VAL104 | -1.27 | -0.06 | -1.33 | -0.33 | -1.66 |
| 4mm9 | TYR108 | -1.47 | 0.07 | -1.4 | 0.34 | -1.05 |
| 4mm9 | GLY256 | -0.54 | 0.06 | -0.48 | 0.07 | -0.42 |
| 4mm9 | PHE259 | -1.04 | -0.30 | -1.34 | 0.70 | -0.64 |
| 4mm9 | VAL261 | -0.40 | -0.07 | -0.47 | -0.04 | -0.52 |
| 4mm9 | SER355 | -0.90 | -0.19 | -1.09 | 0.22 | -0.87 |
| 4mm9 | GLY359 | -0.36 | -0.09 | -0.45 | 0.11 | -0.34 |
