Binding information for 2hb1_ligand_frag_2.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2hb1_ligand_frag_2.mol2 | 2hb1 | 1 | -5.98 | CC(=O)O | 4 |
Structure and binding mode of 2hb1_ligand_frag_2.mol2(FDBF00004)
Important binding residues for 2hb1_ligand_frag_2.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2hb1 | ASP181 | -0.60 | 17.90 | 17.3 | -19.36 | -2.05 |
| 2hb1 | PHE182 | -0.55 | -6.82 | -7.37 | 4.55 | -2.81 |
| 2hb1 | CYS215 | -0.39 | -5.99 | -6.38 | 5.08 | -1.29 |
| 2hb1 | SER216 | -0.12 | -3.02 | -3.14 | 2.83 | -0.31 |
| 2hb1 | ILE219 | -0.21 | -2.51 | -2.72 | 2.04 | -0.68 |
| 2hb1 | GLY220 | -0.72 | -6.92 | -7.64 | 4.74 | -2.89 |
| 2hb1 | ARG221 | -1.24 | -45.98 | -47.22 | 40.92 | -6.31 |
| 2hb1 | GLN262 | -0.51 | -2.07 | -2.58 | 2.01 | -0.57 |
| 2hb1 | GLN266 | -0.35 | 11.18 | 10.83 | -13.82 | -3.00 |
