Binding information for 4yad_ligand_frag_1.mol2(FDBF07529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yad_ligand_frag_1.mol2 | 4yad | 0.553957 | -7.03 | c1cc2CCC(=O)N(c2cc1)C | 12 |
Structure and binding mode of 4yad_ligand_frag_1.mol2(FDBF07529)
Important binding residues for 4yad_ligand_frag_1.mol2(FDBF07529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yad | PHE924 | -0.81 | -0.27 | -1.08 | 0.38 | -0.71 |
| 4yad | VAL928 | -2.21 | -0.24 | -2.45 | -0.12 | -2.57 |
| 4yad | PRO929 | -0.84 | 0.09 | -0.75 | -0.03 | -0.78 |
| 4yad | VAL932 | -1.06 | 0.13 | -0.93 | -0.22 | -1.14 |
| 4yad | TYR935 | -1.12 | -0.97 | -2.09 | 1.44 | -0.65 |
| 4yad | CYS976 | -0.49 | 0.04 | -0.45 | -0.16 | -0.61 |
| 4yad | PHE979 | -0.68 | -0.58 | -1.26 | 0.69 | -0.56 |
| 4yad | ASN980 | -0.38 | -4.77 | -5.15 | 2.67 | -2.47 |
| 4yad | VAL986 | -1.40 | -0.63 | -2.03 | 1.21 | -0.82 |
