Binding information for 2ydw_ligand_1_0.mol2(FDBF01234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ydw_ligand_1_0.mol2 | 2ydw | 0.897727 | -8.38 | c1ccc(cc1)C1=NCc2[nH]nc([n+]2c2ccccc12)C | 21 |
Structure and binding mode of 2ydw_ligand_1_0.mol2(FDBF01234)
Important binding residues for 2ydw_ligand_1_0.mol2(FDBF01234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ydw | TRP97 | -1.50 | -0.31 | -1.81 | 0.66 | -1.15 |
| 2ydw | PRO98 | -2.18 | -0.68 | -2.86 | 1.55 | -1.31 |
| 2ydw | PHE99 | -0.94 | -0.19 | -1.13 | 0.20 | -0.93 |
| 2ydw | VAL103 | -1.05 | 0.13 | -0.92 | -0.19 | -1.11 |
| 2ydw | LEU108 | -1.48 | 0.75 | -0.73 | -0.28 | -1.00 |
| 2ydw | LEU110 | -0.49 | 0.03 | -0.46 | -0.02 | -0.48 |
| 2ydw | CYS152 | -0.64 | 0.57 | -0.07 | -0.60 | -0.67 |
| 2ydw | TYR155 | -0.45 | -0.62 | -1.07 | 0.72 | -0.35 |
| 2ydw | ASN156 | -0.98 | -2.56 | -3.54 | 1.82 | -1.73 |
| 2ydw | ASP161 | -0.45 | -0.27 | -0.72 | 0.40 | -0.32 |
| 2ydw | ILE162 | -2.35 | -0.77 | -3.12 | 0.46 | -2.66 |
