Binding information for 1d6s_ligand_frag_5.mol2(FDBF00134)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d6s_ligand_frag_5.mol2 | 1d6s | 1 | -6.46 | n1c(c(ccc1)O)C | 8 |
Structure and binding mode of 1d6s_ligand_frag_5.mol2(FDBF00134)
Important binding residues for 1d6s_ligand_frag_5.mol2(FDBF00134)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d6s | VAL40 | -0.44 | -0.08 | -0.52 | -0.01 | -0.52 |
| 1d6s | ASN69 | -0.46 | 0.42 | -0.04 | -0.42 | -0.47 |
| 1d6s | ASN71 | -0.57 | -1.57 | -2.14 | 1.13 | -1.01 |
| 1d6s | GLY228 | -1.39 | -0.94 | -2.33 | 1.53 | -0.80 |
| 1d6s | ILE229 | -0.86 | 0.25 | -0.61 | -0.09 | -0.70 |
| 1d6s | PRO299 | -0.95 | -0.83 | -1.78 | 0.58 | -1.20 |
| 1d6s | SER300 | -0.49 | -0.02 | -0.51 | 0.08 | -0.43 |
| 1d6s | TYR305 | -0.35 | 0.52 | 0.17 | -0.50 | -0.33 |
