Binding information for 3b1u_ligand_3_7.mol2(FDBF01114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b1u_ligand_3_7.mol2 | 3b1u | 0.6 | -5.80 | C(C)NC(=N)C | 6 |
Structure and binding mode of 3b1u_ligand_3_7.mol2(FDBF01114)
Important binding residues for 3b1u_ligand_3_7.mol2(FDBF01114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b1u | TRP347 | -1.19 | -0.08 | -1.27 | 0.36 | -0.91 |
| 3b1u | GLN349 | -0.33 | -0.70 | -1.03 | 0.04 | -0.99 |
| 3b1u | GLY408 | -0.30 | -0.46 | -0.76 | 0.22 | -0.54 |
| 3b1u | GLY641 | -0.54 | -0.15 | -0.69 | 0.33 | -0.36 |
