Binding information for 3gr2_ligand.mol2(FDBF07493)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gr2_ligand.mol2 | 3gr2 | 0.487603 | -6.46 | O=C1[C@H](CC)C(=NN1c1[nH]nnn1)C | 15 |
Structure and binding mode of 3gr2_ligand.mol2(FDBF07493)
Important binding residues for 3gr2_ligand.mol2(FDBF07493)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gr2 | VAL211 | -1.01 | -1.54 | -2.55 | 1.17 | -1.38 |
| 3gr2 | TYR221 | -2.00 | 0.82 | -1.18 | -0.36 | -1.54 |
| 3gr2 | ALA318 | -0.79 | -0.56 | -1.35 | 1.00 | -0.35 |
| 3gr2 | THR319 | -1.78 | -0.12 | -1.9 | 1.57 | -0.33 |
