Binding information for 5bq0_ligand_frag_0.mol2(FDBF00010)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bq0_ligand_frag_0.mol2 | 5bq0 | 1 | -7.51 | C1CCC[C@H]2[NH2+][C@H]3[C@H](CCCC3)[C@@H]12 | 13 |
Structure and binding mode of 5bq0_ligand_frag_0.mol2(FDBF00010)
Important binding residues for 5bq0_ligand_frag_0.mol2(FDBF00010)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bq0 | LEU408 | -2.42 | -0.75 | -3.17 | 0.75 | -2.42 |
| 5bq0 | VAL416 | -0.89 | -0.06 | -0.95 | -0.21 | -1.17 |
| 5bq0 | ALA428 | -0.32 | -0.15 | -0.47 | 0.09 | -0.38 |
| 5bq0 | MET477 | -0.56 | -2.08 | -2.64 | 1.35 | -1.30 |
| 5bq0 | ASN479 | -0.46 | -0.12 | -0.58 | -0.05 | -0.63 |
| 5bq0 | GLY480 | -1.21 | -0.85 | -2.06 | 0.50 | -1.56 |
| 5bq0 | LEU528 | -1.30 | -0.07 | -1.37 | -0.04 | -1.40 |
