Binding information for 2c1p_ligand_3_3.mol2(FDBF00260)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1p_ligand_3_3.mol2 | 2c1p | 0.882353 | -5.92 | c1[nH][n+](cn1)C[C@@H](C)O | 9 |
Structure and binding mode of 2c1p_ligand_3_3.mol2(FDBF00260)
Important binding residues for 2c1p_ligand_3_3.mol2(FDBF00260)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c1p | PRO96 | -0.42 | 0.05 | -0.37 | -0.08 | -0.45 |
| 2c1p | TRP33 | -1.15 | -0.37 | -1.52 | 0.71 | -0.81 |
| 2c1p | ASN35 | -1.00 | -3.24 | -4.24 | 2.29 | -1.95 |
| 2c1p | TRP47 | -0.60 | 0.17 | -0.43 | -0.06 | -0.49 |
| 2c1p | MET50 | -1.07 | -0.12 | -1.19 | 0.38 | -0.81 |
| 2c1p | ARG94 | -0.20 | -0.11 | -0.31 | -0.03 | -0.33 |
| 2c1p | ASP95 | -1.62 | -1.99 | -3.61 | 3.19 | -0.42 |
