Binding information for 2c1p_ligand_2_1.mol2(FDBF00260)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1p_ligand_2_1.mol2 | 2c1p | 1 | -5.53 | c1[nH][n+](cn1)CCO | 8 |
Structure and binding mode of 2c1p_ligand_2_1.mol2(FDBF00260)
Important binding residues for 2c1p_ligand_2_1.mol2(FDBF00260)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c1p | TRP33 | -1.14 | -0.37 | -1.51 | 0.70 | -0.80 |
| 2c1p | ASN35 | -0.79 | -3.34 | -4.13 | 2.18 | -1.95 |
| 2c1p | TRP47 | -0.52 | 0.17 | -0.35 | -0.17 | -0.52 |
| 2c1p | MET50 | -1.02 | -0.10 | -1.12 | 0.39 | -0.73 |
| 2c1p | ARG94 | -0.18 | -0.03 | -0.21 | -0.13 | -0.35 |
| 2c1p | ASP95 | -1.45 | -2.50 | -3.95 | 3.51 | -0.45 |
