Binding information for 4awp_ligand.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4awp_ligand.mol2 | 4awp | 0.457317 | -12.09 | Cc1cc(C(=O)N)c(C)cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc(cn1)C(=O)NCc1ccccc1 | 39 |
Structure and binding mode of 4awp_ligand.mol2(FDBF00921)
Important binding residues for 4awp_ligand.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4awp | PHE22 | -2.10 | -3.09 | -5.19 | 1.74 | -3.44 |
| 4awp | GLN23 | -2.48 | -2.04 | -4.52 | 0.82 | -3.71 |
| 4awp | ILE26 | -0.84 | -0.73 | -1.57 | 0.53 | -1.03 |
| 4awp | ASN51 | -2.11 | 0.19 | -1.92 | 0.71 | -1.21 |
| 4awp | SER52 | -0.85 | 0.75 | -0.1 | -0.34 | -0.44 |
| 4awp | ALA55 | -0.26 | -0.20 | -0.46 | -0.10 | -0.56 |
| 4awp | MET98 | -2.44 | -0.90 | -3.34 | 0.81 | -2.53 |
| 4awp | ILE104 | -0.68 | -2.95 | -3.63 | 2.79 | -0.84 |
| 4awp | ASN105 | -1.36 | 0.16 | -1.2 | 0.36 | -0.84 |
| 4awp | ASN106 | -3.97 | -1.15 | -5.12 | 2.43 | -2.69 |
| 4awp | LEU107 | -2.01 | -0.07 | -2.08 | 0.72 | -1.36 |
| 4awp | ILE110 | -1.07 | 1.73 | 0.66 | -1.01 | -0.36 |
| 4awp | PHE138 | -3.15 | -1.23 | -4.38 | 1.73 | -2.65 |
| 4awp | VAL150 | -1.24 | 0.21 | -1.03 | -0.18 | -1.22 |
| 4awp | TRP162 | -3.62 | 1.45 | -2.17 | -0.51 | -2.68 |
| 4awp | PHE170 | -1.77 | -0.76 | -2.53 | 0.91 | -1.62 |
| 4awp | THR184 | -1.11 | -0.41 | -1.52 | 0.89 | -0.64 |
| 4awp | VAL186 | -0.59 | 0.13 | -0.46 | -0.25 | -0.71 |
