Binding information for 4tpk_ligand_3_22.mol2(FDBF06535)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tpk_ligand_3_22.mol2 | 4tpk | 0.863636 | -5.12 | O(C)CCNC=O | 7 |
Structure and binding mode of 4tpk_ligand_3_22.mol2(FDBF06535)
Important binding residues for 4tpk_ligand_3_22.mol2(FDBF06535)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tpk | TRP82 | -1.91 | 0.83 | -1.08 | -0.22 | -1.30 |
| 4tpk | GLY116 | -0.08 | -0.84 | -0.92 | 0.55 | -0.38 |
| 4tpk | HIS438 | -0.99 | -0.50 | -1.49 | 0.91 | -0.57 |
