Binding information for 2xfj_ligand_frag_12.mol2(FDBF00013)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xfj_ligand_frag_12.mol2 | 2xfj | 1 | -5.57 | N1=CC=CC1=O | 6 |
Structure and binding mode of 2xfj_ligand_frag_12.mol2(FDBF00013)
Important binding residues for 2xfj_ligand_frag_12.mol2(FDBF00013)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xfj | GLN134 | -0.53 | 0.60 | 0.07 | -0.40 | -0.34 |
| 2xfj | THR292 | -0.70 | -1.08 | -1.78 | 0.76 | -1.02 |
| 2xfj | THR293 | -0.56 | -2.17 | -2.73 | 1.55 | -1.19 |
| 2xfj | ASN294 | -0.91 | 0.02 | -0.89 | -0.24 | -1.13 |
| 2xfj | ARG296 | -1.15 | 2.00 | 0.85 | -1.60 | -0.76 |
| 2xfj | SER386 | -0.29 | 0.26 | -0.03 | -0.41 | -0.43 |
