Binding information for 3c2u_ligand_3_38.mol2(FDBF00729)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c2u_ligand_3_38.mol2 | 3c2u | 1 | -5.70 | CC[NH2+]CCO | 6 |
Structure and binding mode of 3c2u_ligand_3_38.mol2(FDBF00729)
Important binding residues for 3c2u_ligand_3_38.mol2(FDBF00729)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c2u | TRP73 | -1.22 | -0.42 | -1.64 | 0.10 | -1.53 |
| 3c2u | PHE126 | -0.74 | 21.04 | 20.3 | -21.18 | -0.89 |
| 3c2u | ASP127 | -0.35 | -34.93 | -35.28 | 34.83 | -0.45 |
| 3c2u | PHE154 | -0.31 | -12.74 | -13.05 | 12.66 | -0.39 |
| 3c2u | ARG290 | -0.27 | 8.83 | 8.56 | -9.66 | -1.10 |
| 3c2u | PHE508 | -0.84 | -1.02 | -1.86 | 1.03 | -0.83 |
