Binding information for 2q7q_ligand.mol2(FDBF03644)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q7q_ligand.mol2 | 2q7q | 1 | -7.15 | [NH3+]Cc1ccc(cc1)Cl | 10 |
Structure and binding mode of 2q7q_ligand.mol2(FDBF03644)
Important binding residues for 2q7q_ligand.mol2(FDBF03644)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q7q | ASP84 | -0.76 | -43.13 | -43.89 | 43.09 | -0.80 |
| 2q7q | ASN156 | -0.43 | -7.05 | -7.48 | 5.37 | -2.10 |
| 2q7q | ASP157 | -0.79 | -22.79 | -23.58 | 22.58 | -1.00 |
| 2q7q | VAL158 | -1.35 | -5.64 | -6.99 | 4.97 | -2.02 |
| 2q7q | ASN159 | -1.82 | -0.07 | -1.89 | 0.73 | -1.16 |
| 2q7q | PHE169 | -1.08 | -0.55 | -1.63 | 0.48 | -1.15 |
| 2q7q | PHE97 | -1.03 | -15.35 | -16.38 | 15.58 | -0.80 |
| 2q7q | LEU100 | -0.61 | -13.15 | -13.76 | 13.09 | -0.67 |
| 2q7q | GLN177 | -0.75 | 0.27 | -0.48 | 0.07 | -0.40 |
| 2q7q | LEU179 | -0.95 | 0.56 | -0.39 | -0.58 | -0.97 |
