Binding information for 5al1_ligand.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5al1_ligand.mol2 | 5al1 | 0.469512 | -9.85 | CC(C)(C)c1ccc(cc1)[C@@H]1NC(=O)c2cccnc2N1 | 22 |
Structure and binding mode of 5al1_ligand.mol2(FDBF00921)
Important binding residues for 5al1_ligand.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5al1 | PHE1030 | -0.36 | -0.13 | -0.49 | -0.02 | -0.50 |
| 5al1 | HIS1031 | -1.97 | -1.20 | -3.17 | 0.88 | -2.29 |
| 5al1 | GLY1032 | 0.61 | -5.49 | -4.88 | 2.97 | -1.91 |
| 5al1 | SER1033 | -1.12 | 0.10 | -1.02 | -0.23 | -1.26 |
| 5al1 | PRO1034 | -0.64 | 0.16 | -0.48 | -0.08 | -0.56 |
| 5al1 | PHE1035 | -0.82 | 0.17 | -0.65 | 0.08 | -0.57 |
| 5al1 | TYR1050 | -2.08 | -0.25 | -2.33 | 0.87 | -1.46 |
| 5al1 | ILE1059 | -0.26 | 0.02 | -0.24 | -0.15 | -0.40 |
| 5al1 | TYR1060 | -2.70 | 0.18 | -2.52 | 0.83 | -1.69 |
| 5al1 | PHE1061 | -1.30 | -0.37 | -1.67 | 1.02 | -0.65 |
| 5al1 | LYS1067 | -1.23 | -0.95 | -2.18 | 1.08 | -1.10 |
| 5al1 | SER1068 | -0.86 | -4.81 | -5.67 | 4.08 | -1.58 |
| 5al1 | TYR1071 | -4.34 | -0.51 | -4.85 | 1.98 | -2.86 |
| 5al1 | ILE1075 | -0.99 | 0.08 | -0.91 | -0.16 | -1.07 |
