Binding information for 5cap_ligand_1_3.mol2(FDBF02504)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5cap_ligand_1_3.mol2 | 5cap | 0.291667 | -5.75 | C1=NC(=O)N=CC1 | 7 |
Structure and binding mode of 5cap_ligand_1_3.mol2(FDBF02504)
Important binding residues for 5cap_ligand_1_3.mol2(FDBF02504)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5cap | ALA743 | -0.45 | -0.18 | -0.63 | 0.20 | -0.43 |
| 5cap | MET790 | -1.52 | 1.29 | -0.23 | -0.46 | -0.69 |
| 5cap | GLN791 | -0.63 | -2.19 | -2.82 | 2.03 | -0.78 |
| 5cap | MET793 | -0.71 | 0.16 | -0.55 | 0.05 | -0.50 |
| 5cap | LEU844 | -0.82 | 0.08 | -0.74 | -0.00 | -0.75 |
| 5cap | THR854 | -0.60 | -2.15 | -2.75 | 2.40 | -0.35 |
