Binding information for 1a99_ligand_2_2.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a99_ligand_2_2.mol2 | 1a99 | 1 | -6.26 | CCC[NH3+] | 4 |
Structure and binding mode of 1a99_ligand_2_2.mol2(FDBF00025)
Important binding residues for 1a99_ligand_2_2.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a99 | TRP37 | -1.41 | 0.69 | -0.72 | 0.06 | -0.67 |
| 1a99 | SER38 | 0.39 | -9.33 | -8.94 | 6.76 | -2.18 |
| 1a99 | ASP39 | -0.70 | -33.32 | -34.02 | 31.60 | -2.42 |
| 1a99 | TYR40 | -1.57 | -0.39 | -1.96 | -0.13 | -2.09 |
| 1a99 | TRP244 | -1.03 | -1.26 | -2.29 | 1.47 | -0.83 |
| 1a99 | ASP247 | 1.19 | -52.10 | -50.91 | 46.99 | -3.92 |
