Binding information for 1q7a_ligand_frag_5.mol2(FDBF03022)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q7a_ligand_frag_5.mol2 | 1q7a | 0.27027 | -5.47 | N1=NC(=O)CC1=O | 7 |
Structure and binding mode of 1q7a_ligand_frag_5.mol2(FDBF03022)
Important binding residues for 1q7a_ligand_frag_5.mol2(FDBF03022)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1q7a | LEU2 | -0.69 | -0.05 | -0.74 | 0.03 | -0.70 |
| 1q7a | PHE5 | -0.64 | 0.14 | -0.5 | -0.07 | -0.57 |
| 1q7a | SER22 | -0.43 | -0.28 | -0.71 | 0.24 | -0.47 |
| 1q7a | GLY29 | -0.94 | -0.43 | -1.37 | 0.63 | -0.74 |
