Binding information for 3atw_ligand_1_12.mol2(FDBF00051)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3atw_ligand_1_12.mol2 | 3atw | 1 | -6.00 | c1([nH+]c[nH]c1)C | 6 |
Structure and binding mode of 3atw_ligand_1_12.mol2(FDBF00051)
Important binding residues for 3atw_ligand_1_12.mol2(FDBF00051)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3atw | PHE140 | -1.13 | 0.23 | -0.9 | 0.06 | -0.84 |
| 3atw | LEU141 | -1.29 | -1.19 | -2.48 | 0.80 | -1.67 |
| 3atw | ASN142 | -1.13 | -0.17 | -1.3 | 0.73 | -0.57 |
| 3atw | SER144 | -0.67 | -0.75 | -1.42 | 0.64 | -0.77 |
| 3atw | CYS145 | -0.32 | -0.04 | -0.36 | 0.04 | -0.32 |
| 3atw | MET165 | -0.51 | -0.57 | -1.08 | 0.53 | -0.55 |
| 3atw | HIS172 | -0.47 | -0.48 | -0.95 | 0.34 | -0.60 |
