Binding information for 3a5y_ligand_3_0.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3a5y_ligand_3_0.mol2 | 3a5y | 1 | -6.14 | C(C)CC[NH3+] | 5 |
Structure and binding mode of 3a5y_ligand_3_0.mol2(FDBF00030)
Important binding residues for 3a5y_ligand_3_0.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3a5y | GLU78 | 0.82 | -47.95 | -47.13 | 42.66 | -4.48 |
| 3a5y | TYR79 | -0.05 | -17.29 | -17.34 | 17.02 | -0.32 |
| 3a5y | GLU116 | -0.70 | -29.62 | -30.32 | 29.18 | -1.14 |
| 3a5y | TRP117 | -0.08 | -2.22 | -2.3 | 1.94 | -0.36 |
| 3a5y | TYR118 | 0.49 | -23.14 | -22.65 | 18.34 | -4.30 |
| 3a5y | ASN247 | -0.37 | -1.91 | -2.28 | 1.88 | -0.39 |
| 3a5y | PHE249 | -1.41 | -1.52 | -2.93 | 0.78 | -2.15 |
| 3a5y | GLU251 | 1.91 | -52.58 | -50.67 | 41.91 | -8.76 |
| 3a5y | VAL297 | -0.88 | 0.28 | -0.6 | -0.03 | -0.63 |
| 3a5y | ALA298 | -0.53 | -0.19 | -0.72 | 0.04 | -0.67 |
