Binding information for 2phb_ligand_2_9.mol2(FDBF00982)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2phb_ligand_2_9.mol2 | 2phb | 0.392857 | -7.54 | C1=CN(C[C@@H]1OC)C(=O)Nc1ccc(cc1)Cl | 17 |
Structure and binding mode of 2phb_ligand_2_9.mol2(FDBF00982)
Important binding residues for 2phb_ligand_2_9.mol2(FDBF00982)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2phb | GLU147 | -0.49 | -4.67 | -5.16 | 3.54 | -1.62 |
| 2phb | ALA190 | -0.62 | -1.01 | -1.63 | 0.91 | -0.73 |
| 2phb | CYS191 | -1.55 | 0.36 | -1.19 | -0.04 | -1.23 |
| 2phb | GLN192 | -1.62 | -0.49 | -2.11 | 1.17 | -0.94 |
| 2phb | SER214 | -0.80 | 0.36 | -0.44 | -0.32 | -0.75 |
| 2phb | TRP215 | -2.17 | -0.94 | -3.11 | 1.09 | -2.01 |
| 2phb | GLY216 | -1.86 | 0.88 | -0.98 | 0.33 | -0.65 |
| 2phb | GLU217 | -1.07 | -2.38 | -3.45 | -0.86 | -4.31 |
| 2phb | CYS220 | -1.15 | -1.23 | -2.38 | 0.02 | -2.36 |
| 2phb | GLY226 | -0.61 | -0.47 | -1.08 | 0.07 | -1.00 |
| 2phb | ILE227 | -0.76 | 0.16 | -0.6 | -0.11 | -0.71 |
