Binding information for 1t46_ligand_3_25.mol2(FDBF03278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1t46_ligand_3_25.mol2 | 1t46 | 0.645161 | -8.79 | c1(ccccc1)C(=O)Nc1ccc(c(c1)N)C | 17 |
Structure and binding mode of 1t46_ligand_3_25.mol2(FDBF03278)
Important binding residues for 1t46_ligand_3_25.mol2(FDBF03278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1t46 | VAL603 | -0.67 | 0.09 | -0.58 | -0.09 | -0.67 |
| 1t46 | ALA621 | -0.82 | 0.34 | -0.48 | 0.05 | -0.42 |
| 1t46 | VAL622 | -0.65 | 0.03 | -0.62 | 0.15 | -0.47 |
| 1t46 | LYS623 | -1.84 | -1.70 | -3.54 | 1.05 | -2.48 |
| 1t46 | VAL643 | -0.49 | 0.29 | -0.2 | -0.35 | -0.56 |
| 1t46 | LEU644 | -1.31 | 0.05 | -1.26 | -0.03 | -1.28 |
| 1t46 | VAL654 | -1.35 | -0.47 | -1.82 | 0.07 | -1.74 |
| 1t46 | VAL668 | -0.91 | -0.25 | -1.16 | 0.06 | -1.10 |
| 1t46 | ILE669 | -0.34 | 0.03 | -0.31 | -0.21 | -0.53 |
| 1t46 | THR670 | -1.08 | -3.41 | -4.49 | 3.67 | -0.82 |
| 1t46 | ILE808 | -0.53 | 0.34 | -0.19 | -0.47 | -0.66 |
| 1t46 | CYS809 | -0.59 | -2.61 | -3.2 | 1.21 | -1.99 |
| 1t46 | ASP810 | -2.10 | -0.34 | -2.44 | 0.98 | -1.46 |
