Binding information for 4pin_ligand_2_0.mol2(FDBF01685)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pin_ligand_2_0.mol2 | 4pin | 1 | -6.06 | [C@H](C(=O)O)([NH+](C)C)C | 8 |
Structure and binding mode of 4pin_ligand_2_0.mol2(FDBF01685)
Important binding residues for 4pin_ligand_2_0.mol2(FDBF01685)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pin | PHE47 | -1.16 | -1.87 | -3.03 | 2.51 | -0.52 |
| 4pin | TYR56 | 0.57 | -10.91 | -10.34 | 9.76 | -0.58 |
| 4pin | ASN166 | 1.01 | -11.98 | -10.97 | 7.11 | -3.86 |
| 4pin | TYR206 | 0.48 | -6.99 | -6.51 | 6.07 | -0.44 |
| 4pin | SER284 | -0.14 | -6.07 | -6.21 | 5.38 | -0.82 |
| 4pin | LYS286 | -0.16 | -8.23 | -8.39 | 7.44 | -0.95 |
