Binding information for 2c1p_ligand.mol2(FDBF00264)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1p_ligand.mol2 | 2c1p | 0.607477 | -8.82 | [C@@H]([C@@H](Cc1ccc(cc1)F)O)(c1ccc(cc1)C#N)n1cncn1 | 25 |
Structure and binding mode of 2c1p_ligand.mol2(FDBF00264)
Important binding residues for 2c1p_ligand.mol2(FDBF00264)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c1p | VAL89 | -0.72 | -0.09 | -0.81 | -0.07 | -0.88 |
| 2c1p | HIS93 | -0.56 | -0.31 | -0.87 | 0.27 | -0.59 |
| 2c1p | PHE94 | -1.30 | 0.30 | -1 | -0.01 | -1.01 |
| 2c1p | PRO95 | -0.31 | 0.34 | 0.03 | -0.43 | -0.41 |
| 2c1p | PRO96 | -2.01 | 0.23 | -1.78 | -0.20 | -1.99 |
| 2c1p | PHE98 | -0.74 | 0.00 | -0.74 | 0.27 | -0.46 |
| 2c1p | TRP33 | -1.27 | -0.38 | -1.65 | 0.80 | -0.86 |
| 2c1p | ASN35 | -1.63 | -3.69 | -5.32 | 2.70 | -2.62 |
| 2c1p | LEU37 | -0.74 | -0.69 | -1.43 | 0.88 | -0.55 |
| 2c1p | TRP47 | -1.86 | 0.51 | -1.35 | 0.07 | -1.28 |
| 2c1p | MET50 | -1.47 | -0.40 | -1.87 | 0.64 | -1.23 |
| 2c1p | ARG94 | -0.34 | 0.54 | 0.2 | -0.72 | -0.52 |
| 2c1p | ASP95 | -3.26 | -2.91 | -6.17 | 5.79 | -0.38 |
