Binding information for 1a99_ligand_1_2.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a99_ligand_1_2.mol2 | 1a99 | 1 | -5.92 | CC[NH3+] | 3 |
Structure and binding mode of 1a99_ligand_1_2.mol2(FDBF00040)
Important binding residues for 1a99_ligand_1_2.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a99 | SER38 | 0.44 | -9.68 | -9.24 | 6.85 | -2.40 |
| 1a99 | ASP39 | -0.68 | -33.26 | -33.94 | 31.70 | -2.24 |
| 1a99 | TYR40 | -1.15 | -1.03 | -2.18 | 0.06 | -2.12 |
| 1a99 | TRP244 | -0.71 | -1.27 | -1.98 | 1.32 | -0.66 |
| 1a99 | ASP247 | 1.15 | -52.94 | -51.79 | 47.60 | -4.20 |
| 1a99 | TYR314 | -0.33 | -18.40 | -18.73 | 17.79 | -0.94 |
