Binding information for 1c3i_ligand_1_5.mol2(FDBF00139)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1c3i_ligand_1_5.mol2 | 1c3i | 1 | -5.24 | C(C(=O)OC)NC=O | 8 |
Structure and binding mode of 1c3i_ligand_1_5.mol2(FDBF00139)
Important binding residues for 1c3i_ligand_1_5.mol2(FDBF00139)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1c3i | ASN162 | -0.35 | -2.86 | -3.21 | 2.40 | -0.82 |
| 1c3i | LEU164 | -1.07 | 0.13 | -0.94 | -0.07 | -1.01 |
| 1c3i | LEU222 | -1.40 | -1.95 | -3.35 | 0.96 | -2.39 |
| 1c3i | TYR223 | -1.70 | -1.65 | -3.35 | 1.55 | -1.80 |
