Binding information for 4fys_ligand_4_1241.mol2(FDBF00231)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fys_ligand_4_1241.mol2 | 4fys | 1 | -6.10 | [C@@H](NC=O)(C(=O)NC)C | 9 |
Structure and binding mode of 4fys_ligand_4_1241.mol2(FDBF00231)
Important binding residues for 4fys_ligand_4_1241.mol2(FDBF00231)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fys | ALA351 | -0.53 | -1.78 | -2.31 | 1.06 | -1.25 |
| 4fys | GLY352 | -0.12 | -3.44 | -3.56 | 1.56 | -1.99 |
| 4fys | ALA353 | -1.19 | -1.72 | -2.91 | 1.42 | -1.49 |
| 4fys | MET354 | -0.39 | 0.07 | -0.32 | -0.21 | -0.53 |
| 4fys | VAL385 | -0.50 | -0.16 | -0.66 | 0.22 | -0.45 |
| 4fys | HIS388 | -1.31 | -1.37 | -2.68 | 0.54 | -2.14 |
| 4fys | HIS392 | -0.29 | -1.07 | -1.36 | 0.56 | -0.79 |
| 4fys | TYR477 | 0.06 | -5.10 | -5.04 | 3.89 | -1.15 |
