Binding information for 3c2u_ligand_3_37.mol2(FDBF00729)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c2u_ligand_3_37.mol2 | 3c2u | 1 | -5.98 | CC[NH2+]CCO | 6 |
Structure and binding mode of 3c2u_ligand_3_37.mol2(FDBF00729)
Important binding residues for 3c2u_ligand_3_37.mol2(FDBF00729)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c2u | ASP14 | 0.89 | -57.11 | -56.22 | 54.41 | -1.81 |
| 3c2u | TRP73 | -1.72 | -0.03 | -1.75 | -0.17 | -1.93 |
| 3c2u | PHE126 | -0.73 | 21.24 | 20.51 | -21.42 | -0.90 |
| 3c2u | PHE154 | -0.30 | -12.45 | -12.75 | 12.37 | -0.37 |
| 3c2u | GLU186 | -0.76 | -43.26 | -44.02 | 43.33 | -0.70 |
| 3c2u | ARG290 | 0.40 | 5.78 | 6.18 | -10.07 | -3.89 |
| 3c2u | PHE508 | -1.09 | -1.15 | -2.24 | 1.02 | -1.22 |
