Table 2.
Interaction profiling of FIKK9.1 with its natural ligand (ATP) and inhibitors (Compound 1/2)
| Compound | Residue number | AA | Distance (Å) | Donor atom | Acceptor atom | Interaction type |
|---|---|---|---|---|---|---|
| 1 | 243 | PHE | 3.55 | 5576 | 2444 | Hydrophobic |
| 250 | LEU | 3.56 | 5570 | 2501 | Hydrophobic | |
| 314 | LEU | 3.02 | 5567 | 3129 | Hydrophobic | |
| 366 | GLU | 3.38 | 5579 | 3676 | Hydrophobic | |
| 369 | LEU | 3.32 | 5564 | 3707 | Hydrophobic | |
| 369 | LEU | 3.28 | 5565 | 3708 | Hydrophobic | |
| 443 | ILE | 3.34 | 5578 | 4467 | Hydrophobic | |
| 367 | ASN | 2.83 | 5560 | 3687 | Hydrogen bonding | |
| 318 | ASP | 5.38 | 5558 | – | Salt bridge | |
| 2 | 250 | LEU | 3.08 | 5574 | 2501 | Hydrophobic |
| 261 | THR | 3.46 | 5574 | 2612 | Hydrophobic | |
| 295 | ILE | 3.25 | 5572 | 2959 | Hydrophobic | |
| 318 | ASP | 3.53 | 5581 | 3164 | Hydrophobic | |
| 366 | GLU | 3.08 | 5579 | 3676 | Hydrophobic | |
| 369 | LEU | 3.31 | 5571 | 3707 | Hydrophobic | |
| 369 | LEU | 3 | 5567 | 3708 | Hydrophobic | |
| ATP | 242 | ASN | 1.71 | 2431 | 5561 | Hydrogen bonding |
| 263 | LYS | 3.09 | 2630 | 5572 | Hydrogen bonding | |
| 315 | TYR | 2.67 | 3132 | 5575 | Hydrogen bonding | |
| 318 | ASP | 2.91 | 3160 | 5565 | Hydrogen bonding | |
| 318 | ASP | 1.91 | 5565 | 3167 | Hydrogen bonding | |
| 366 | GLU | 3.17 | 3679 | 5585 | Hydrogen bonding | |
| 366 | GLU | 2.84 | 5579 | 3674 | Hydrogen bonding | |
| PC-44215930 | 242 | ASN | 1.98 | 2430 | 5581 | Hydrogen bonding |
| 316 | GLY | 2.07 | 5583 | 3149 | Hydrogen bonding | |
| 318 | ASP | 2.64 | 5558 | 3167 | Hydrogen bonding | |
| 367 | ASN | 1.81 | 5582 | 3688 | Hydrogen bonding |
An AA indicates amino acid and a dash (–) indicates no interaction of specific atom
(b) Image showing the interacting amino acid residues in 2D conformation for Pc-44215930
