Binding information for 2wtj_ligand_3_0.mol2(FDBF05285)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wtj_ligand_3_0.mol2 | 2wtj | 0.35 | -5.60 | N(C=O)/C=C/N(C)C | 8 |
Structure and binding mode of 2wtj_ligand_3_0.mol2(FDBF05285)
Important binding residues for 2wtj_ligand_3_0.mol2(FDBF05285)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wtj | VAL234 | -0.96 | -0.14 | -1.1 | -0.07 | -1.17 |
| 2wtj | LYS249 | -0.65 | -1.16 | -1.81 | 0.69 | -1.12 |
| 2wtj | LEU301 | -0.30 | -0.32 | -0.62 | 0.28 | -0.34 |
| 2wtj | ASN352 | -0.56 | -0.81 | -1.37 | -0.34 | -1.71 |
| 2wtj | LEU354 | -0.84 | -0.04 | -0.88 | -0.16 | -1.05 |
| 2wtj | THR367 | -0.70 | -1.29 | -1.99 | 1.06 | -0.93 |
