Binding information for 4mm8_ligand_3_17.mol2(FDBF00634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm8_ligand_3_17.mol2 | 4mm8 | 1 | -5.48 | C(C[NH2+]C)CO | 6 |
Structure and binding mode of 4mm8_ligand_3_17.mol2(FDBF00634)
Important binding residues for 4mm8_ligand_3_17.mol2(FDBF00634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mm8 | TYR21 | -1.09 | -5.34 | -6.43 | 4.91 | -1.51 |
| 4mm8 | ASN27 | -0.08 | -19.00 | -19.08 | 18.70 | -0.38 |
| 4mm8 | SER254 | -0.71 | -4.52 | -5.23 | 4.42 | -0.80 |
| 4mm8 | GLY256 | -0.85 | 1.15 | 0.3 | -1.50 | -1.20 |
| 4mm8 | PHE259 | -0.65 | 0.31 | -0.34 | -0.06 | -0.39 |
| 4mm8 | ASN286 | -0.07 | -18.89 | -18.96 | 18.55 | -0.41 |
| 4mm8 | SER355 | -0.30 | 1.63 | 1.33 | -1.64 | -0.31 |
