Binding information for 2xb7_ligand_2_5.mol2(FDBF04039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xb7_ligand_2_5.mol2 | 2xb7 | 1 | -7.22 | c1(c(ncnc1)Nc1ccccc1)Cl | 14 |
Structure and binding mode of 2xb7_ligand_2_5.mol2(FDBF04039)
Important binding residues for 2xb7_ligand_2_5.mol2(FDBF04039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xb7 | LEU1122 | -1.24 | -0.41 | -1.65 | 0.69 | -0.96 |
| 2xb7 | GLY1123 | -0.75 | 0.50 | -0.25 | -0.15 | -0.39 |
| 2xb7 | HIS1124 | -0.79 | -0.53 | -1.32 | 0.79 | -0.53 |
| 2xb7 | VAL1130 | -1.81 | -0.30 | -2.11 | -0.12 | -2.23 |
| 2xb7 | ALA1148 | -1.00 | -0.13 | -1.13 | 0.05 | -1.07 |
| 2xb7 | LEU1196 | -0.50 | 0.15 | -0.35 | -0.18 | -0.53 |
| 2xb7 | LEU1198 | -0.90 | -0.93 | -1.83 | 0.25 | -1.58 |
| 2xb7 | MET1199 | -1.10 | -1.76 | -2.86 | 0.88 | -1.98 |
| 2xb7 | LEU1256 | -1.66 | -0.09 | -1.75 | -0.03 | -1.77 |
