Binding information for 4hbw_ligand_frag_2.mol2(FDBF05021)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hbw_ligand_frag_2.mol2 | 4hbw | 0.555556 | -6.91 | c1cc2CN(C(=O)Nc2cc1)C | 12 |
Structure and binding mode of 4hbw_ligand_frag_2.mol2(FDBF05021)
Important binding residues for 4hbw_ligand_frag_2.mol2(FDBF05021)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hbw | PRO82 | -1.07 | -0.59 | -1.66 | 1.15 | -0.51 |
| 4hbw | PHE83 | -0.74 | -0.21 | -0.95 | 0.38 | -0.57 |
| 4hbw | VAL87 | -1.00 | 0.05 | -0.95 | -0.23 | -1.18 |
| 4hbw | LEU92 | -0.99 | -0.12 | -1.11 | 0.02 | -1.09 |
| 4hbw | LEU94 | -1.01 | 0.17 | -0.84 | -0.09 | -0.93 |
| 4hbw | CYS136 | -0.67 | 0.32 | -0.35 | -0.42 | -0.76 |
| 4hbw | TYR139 | -0.70 | -0.33 | -1.03 | 0.63 | -0.40 |
| 4hbw | ASN140 | -0.56 | -6.29 | -6.85 | 3.43 | -3.42 |
| 4hbw | ILE146 | -2.42 | -0.08 | -2.5 | -0.19 | -2.69 |
