Binding information for 1t46_ligand_4_30.mol2(FDBF01424)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1t46_ligand_4_30.mol2 | 1t46 | 1 | -9.07 | c1(ccc(cc1)C)C(=O)Nc1ccc(c(c1)N)C | 18 |
Structure and binding mode of 1t46_ligand_4_30.mol2(FDBF01424)
Important binding residues for 1t46_ligand_4_30.mol2(FDBF01424)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1t46 | VAL603 | -0.67 | 0.09 | -0.58 | -0.09 | -0.66 |
| 1t46 | ALA621 | -0.82 | 0.34 | -0.48 | 0.05 | -0.43 |
| 1t46 | VAL622 | -0.65 | 0.03 | -0.62 | 0.16 | -0.47 |
| 1t46 | LYS623 | -1.84 | -1.75 | -3.59 | 1.07 | -2.51 |
| 1t46 | VAL643 | -0.69 | 0.28 | -0.41 | -0.34 | -0.75 |
| 1t46 | LEU644 | -1.35 | 0.04 | -1.31 | -0.01 | -1.32 |
| 1t46 | VAL654 | -1.36 | -0.46 | -1.82 | 0.07 | -1.75 |
| 1t46 | VAL668 | -0.92 | -0.25 | -1.17 | 0.06 | -1.11 |
| 1t46 | ILE669 | -0.34 | 0.02 | -0.32 | -0.22 | -0.54 |
| 1t46 | THR670 | -1.12 | -3.33 | -4.45 | 3.56 | -0.89 |
| 1t46 | LEU783 | -0.44 | -0.45 | -0.89 | 0.52 | -0.37 |
| 1t46 | ILE808 | -0.56 | 0.34 | -0.22 | -0.47 | -0.68 |
| 1t46 | CYS809 | -0.59 | -2.65 | -3.24 | 1.22 | -2.02 |
| 1t46 | ASP810 | -2.17 | -0.32 | -2.49 | 1.05 | -1.45 |
