Binding information for 2yel_ligand_frag_2.mol2(FDBF01234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yel_ligand_frag_2.mol2 | 2yel | 0.806818 | -7.32 | c1ccc2c(c1)C=NCc1[nH]nc([n+]21)C | 15 |
Structure and binding mode of 2yel_ligand_frag_2.mol2(FDBF01234)
Important binding residues for 2yel_ligand_frag_2.mol2(FDBF01234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yel | TRP81 | -0.68 | -0.08 | -0.76 | 0.27 | -0.49 |
| 2yel | PRO82 | -2.07 | -0.92 | -2.99 | 1.50 | -1.49 |
| 2yel | PHE83 | -0.86 | -0.28 | -1.14 | 0.32 | -0.83 |
| 2yel | VAL87 | -1.06 | 0.25 | -0.81 | -0.24 | -1.04 |
| 2yel | LEU92 | -1.40 | 0.16 | -1.24 | -0.16 | -1.41 |
| 2yel | LEU94 | -0.53 | 0.29 | -0.24 | -0.23 | -0.47 |
| 2yel | TYR97 | -0.58 | -1.02 | -1.6 | 1.24 | -0.35 |
| 2yel | CYS136 | -0.60 | 0.89 | 0.29 | -0.85 | -0.56 |
| 2yel | ASN140 | -0.58 | -3.15 | -3.73 | 1.90 | -1.82 |
| 2yel | ILE146 | -2.64 | -0.58 | -3.22 | 0.27 | -2.95 |
