Binding information for 1c4v_ligand_3_52.mol2(FDBF00268)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1c4v_ligand_3_52.mol2 | 1c4v | 0.433628 | -7.26 | C(Cn1c(=O)n2n(C[C@@H](CC2)C)c1=O)c1ccccc1 | 20 |
Structure and binding mode of 1c4v_ligand_3_52.mol2(FDBF00268)
Important binding residues for 1c4v_ligand_3_52.mol2(FDBF00268)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1c4v | TYR60A | -1.60 | -0.23 | -1.83 | 0.92 | -0.91 |
| 1c4v | TRP60D | -1.40 | -0.89 | -2.29 | 1.66 | -0.63 |
| 1c4v | LEU99 | -1.38 | 0.08 | -1.3 | -0.08 | -1.38 |
| 1c4v | TRP215 | -0.29 | -1.81 | -2.1 | 1.11 | -0.99 |
