Binding information for 3hnb_ligand_3_52.mol2(FDBF02689)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hnb_ligand_3_52.mol2 | 3hnb | 0.803571 | -5.98 | N1([C@H](N(c2c1cccc2)CC)[NH3+])C | 13 |
Structure and binding mode of 3hnb_ligand_3_52.mol2(FDBF02689)
Important binding residues for 3hnb_ligand_3_52.mol2(FDBF02689)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hnb | PRO2226 | -0.44 | -14.89 | -15.33 | 14.73 | -0.61 |
| 3hnb | GLU2259 | -0.13 | -42.86 | -42.99 | 41.17 | -1.82 |
| 3hnb | VAL2314 | -0.37 | 0.19 | -0.18 | -0.47 | -0.65 |
