Binding information for 3c2u_ligand_3_36.mol2(FDBF00729)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c2u_ligand_3_36.mol2 | 3c2u | 1 | -5.89 | CC[NH2+]CCO | 6 |
Structure and binding mode of 3c2u_ligand_3_36.mol2(FDBF00729)
Important binding residues for 3c2u_ligand_3_36.mol2(FDBF00729)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c2u | TRP73 | -1.60 | -0.50 | -2.1 | -0.09 | -2.19 |
| 3c2u | ALA74 | -0.54 | 0.44 | -0.1 | -1.20 | -1.30 |
| 3c2u | PHE126 | -0.95 | 21.43 | 20.48 | -21.76 | -1.27 |
| 3c2u | ASP127 | 1.48 | -47.11 | -45.63 | 42.41 | -3.22 |
| 3c2u | PHE154 | -0.30 | -12.47 | -12.77 | 12.40 | -0.37 |
| 3c2u | GLU186 | -0.88 | -43.09 | -43.97 | 43.42 | -0.55 |
| 3c2u | HIS248 | -0.49 | -14.37 | -14.86 | 14.46 | -0.40 |
| 3c2u | PHE508 | -0.65 | -1.22 | -1.87 | 0.99 | -0.89 |
