Binding information for 5al2_ligand.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5al2_ligand.mol2 | 5al2 | 0.469512 | -9.54 | CC(C)c1ccc(cc1)[C@@H]1NC(=O)c2cccnc2N1 | 21 |
Structure and binding mode of 5al2_ligand.mol2(FDBF00921)
Important binding residues for 5al2_ligand.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5al2 | PHE1030 | -0.32 | -0.07 | -0.39 | -0.04 | -0.44 |
| 5al2 | HIS1031 | -1.93 | -1.14 | -3.07 | 0.87 | -2.20 |
| 5al2 | GLY1032 | 0.23 | -5.46 | -5.23 | 2.81 | -2.43 |
| 5al2 | SER1033 | -1.08 | -0.32 | -1.4 | 0.11 | -1.28 |
| 5al2 | PRO1034 | -0.75 | 0.13 | -0.62 | -0.06 | -0.67 |
| 5al2 | PHE1035 | -0.80 | 0.16 | -0.64 | 0.08 | -0.55 |
| 5al2 | TYR1050 | -2.08 | -0.41 | -2.49 | 0.81 | -1.68 |
| 5al2 | ILE1059 | -0.25 | -0.01 | -0.26 | -0.15 | -0.41 |
| 5al2 | TYR1060 | -2.67 | 0.23 | -2.44 | 0.79 | -1.65 |
| 5al2 | PHE1061 | -1.25 | -0.38 | -1.63 | 0.96 | -0.68 |
| 5al2 | LYS1067 | -1.25 | -0.62 | -1.87 | 0.86 | -1.01 |
| 5al2 | SER1068 | -0.85 | -4.83 | -5.68 | 4.11 | -1.57 |
| 5al2 | TYR1071 | -4.41 | -0.19 | -4.6 | 1.42 | -3.17 |
| 5al2 | ILE1075 | -1.37 | 0.11 | -1.26 | -0.19 | -1.45 |
