Binding information for 1t46_ligand_2_6.mol2(FDBF01419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1t46_ligand_2_6.mol2 | 1t46 | 1 | -8.08 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
Structure and binding mode of 1t46_ligand_2_6.mol2(FDBF01419)
Important binding residues for 1t46_ligand_2_6.mol2(FDBF01419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1t46 | LEU595 | -0.47 | -0.13 | -0.6 | 0.24 | -0.37 |
| 1t46 | VAL603 | -1.60 | -0.16 | -1.76 | 0.03 | -1.72 |
| 1t46 | VAL620 | -0.08 | -0.01 | -0.09 | -0.25 | -0.33 |
| 1t46 | ALA621 | -1.30 | -0.15 | -1.45 | 0.36 | -1.09 |
| 1t46 | VAL622 | -0.72 | 0.12 | -0.6 | 0.07 | -0.53 |
| 1t46 | LYS623 | -1.88 | -3.80 | -5.68 | 3.14 | -2.55 |
| 1t46 | LEU644 | -0.39 | 0.05 | -0.34 | -0.03 | -0.38 |
| 1t46 | VAL654 | -1.00 | -0.18 | -1.18 | -0.12 | -1.29 |
| 1t46 | VAL668 | -0.90 | -0.21 | -1.11 | -0.03 | -1.14 |
| 1t46 | ILE669 | -0.35 | 0.07 | -0.28 | -0.23 | -0.51 |
| 1t46 | THR670 | -1.36 | -1.94 | -3.3 | 0.31 | -2.99 |
| 1t46 | LEU799 | -1.07 | 0.00 | -1.07 | -0.06 | -1.13 |
| 1t46 | CYS809 | -0.75 | -0.29 | -1.04 | 0.48 | -0.55 |
| 1t46 | PHE811 | -1.17 | -0.15 | -1.32 | 0.03 | -1.29 |
