Binding information for 4mm9_ligand_3_110.mol2(FDBF00161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm9_ligand_3_110.mol2 | 4mm9 | 0.827586 | -6.87 | CO[NH2+]Cc1ccccc1 | 10 |
Structure and binding mode of 4mm9_ligand_3_110.mol2(FDBF00161)
Important binding residues for 4mm9_ligand_3_110.mol2(FDBF00161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm9 | TYR21 | -1.49 | -6.70 | -8.19 | 5.25 | -2.95 |
| 4mm9 | ALA22 | -0.59 | -2.30 | -2.89 | 2.44 | -0.45 |
| 4mm9 | PRO101 | -0.43 | -0.40 | -0.83 | 0.49 | -0.34 |
| 4mm9 | VAL104 | -1.15 | 1.06 | -0.09 | -1.12 | -1.20 |
| 4mm9 | TYR108 | -1.46 | 1.02 | -0.44 | -0.81 | -1.26 |
| 4mm9 | PHE253 | -0.35 | -3.98 | -4.33 | 3.79 | -0.54 |
| 4mm9 | PHE259 | -1.09 | -0.94 | -2.03 | 0.69 | -1.34 |
| 4mm9 | VAL261 | -0.39 | 1.35 | 0.96 | -1.36 | -0.41 |
| 4mm9 | SER355 | -1.08 | 1.76 | 0.68 | -1.35 | -0.68 |
| 4mm9 | SER356 | -0.32 | 0.05 | -0.27 | -0.04 | -0.31 |
