Binding information for 3fq7_ligand_frag_0.mol2(FDBF00134)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fq7_ligand_frag_0.mol2 | 3fq7 | 1 | -6.59 | n1c(c(ccc1)O)C | 8 |
Structure and binding mode of 3fq7_ligand_frag_0.mol2(FDBF00134)
Important binding residues for 3fq7_ligand_frag_0.mol2(FDBF00134)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fq7 | HIS1151 | -1.02 | -0.47 | -1.49 | -0.26 | -1.74 |
| 3fq7 | GLY1152 | -0.47 | 0.13 | -0.34 | -0.02 | -0.35 |
| 3fq7 | GLU1212 | -0.43 | -1.23 | -1.66 | 1.20 | -0.46 |
| 3fq7 | ASN1217 | -0.40 | -0.07 | -0.47 | -0.16 | -0.63 |
| 3fq7 | VAL1247 | -1.55 | -0.28 | -1.83 | -0.58 | -2.41 |
| 3fq7 | MET1248 | -0.83 | 0.02 | -0.81 | 0.43 | -0.38 |
| 3fq7 | LYS1273 | -0.75 | -0.71 | -1.46 | 1.05 | -0.41 |
