Binding information for 1c4y_ligand_3_28.mol2(FDBF00268)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1c4y_ligand_3_28.mol2 | 1c4y | 0.433628 | -7.70 | C(Cc1ccccc1)n1c(=O)n2n(c1=O)CC[C@H](C2)C | 20 |
Structure and binding mode of 1c4y_ligand_3_28.mol2(FDBF00268)
Important binding residues for 1c4y_ligand_3_28.mol2(FDBF00268)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1c4y | HIS57 | -1.42 | -0.13 | -1.55 | 0.93 | -0.62 |
| 1c4y | TYR60A | -2.74 | 0.39 | -2.35 | 1.18 | -1.17 |
| 1c4y | TRP60D | -1.76 | -0.70 | -2.46 | 1.74 | -0.73 |
| 1c4y | ASN98 | -0.75 | -0.12 | -0.87 | 0.07 | -0.79 |
| 1c4y | LEU99 | -1.88 | -0.00 | -1.88 | 0.03 | -1.85 |
| 1c4y | ILE174 | -0.84 | -0.10 | -0.94 | -0.08 | -1.02 |
| 1c4y | TRP215 | -2.29 | -1.06 | -3.35 | 1.14 | -2.21 |
