Binding information for 2c1p_ligand_2_4.mol2(FDBF02956)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1p_ligand_2_4.mol2 | 2c1p | 0.483871 | -6.84 | c1(ccc(cc1)C#N)C[n+]1[nH]cnc1 | 14 |
Structure and binding mode of 2c1p_ligand_2_4.mol2(FDBF02956)
Important binding residues for 2c1p_ligand_2_4.mol2(FDBF02956)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c1p | SER92 | -0.37 | -0.01 | -0.38 | 0.06 | -0.32 |
| 2c1p | HIS93 | -0.54 | -0.32 | -0.86 | 0.27 | -0.60 |
| 2c1p | PHE94 | -1.27 | 0.29 | -0.98 | -0.02 | -1.00 |
| 2c1p | PRO95 | -0.28 | 0.30 | 0.02 | -0.37 | -0.36 |
| 2c1p | PRO96 | -1.41 | 0.25 | -1.16 | -0.23 | -1.39 |
| 2c1p | TRP33 | -1.20 | -0.33 | -1.53 | 0.70 | -0.83 |
| 2c1p | ASN35 | -0.41 | -3.68 | -4.09 | 2.50 | -1.59 |
| 2c1p | TRP47 | -1.04 | 0.03 | -1.01 | 0.10 | -0.90 |
| 2c1p | MET50 | -1.30 | -0.43 | -1.73 | 0.60 | -1.13 |
