PDB-code
| Kinase structure | |
| Kinase: | PRKACA (PKACa) |
| Family: | PKA |
| Group: | AGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1476 |
| PDB: | 8FE2 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-10-18 |
| PubMed: | 37843072 |
| Chain: | A |
| Orthosteric ligand: | XTI |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 54.6° (17Å) |
| G-rich loop rotation: | 69.9° |
| Quality Score: | 8 |
| Resolution: | 2.34 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I4 | Ligand No | Protein Yes | |
| Pocket alignment | |
| Uniprot sequence: | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
| Sequence structure: | KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA |
| Ligand affinity | |
| Ligand not found in ChEMBL. | |
Kinase-ligand interaction pattern
• Hydrophobic • Aromatic face-to-face • Aromatic face-to-edge • H-bond donor • H-bond acceptor • Ionic positive • Ionic negative
| I | g.l | II | III | αC | |||||||||||||||
| 1 K 102 | 2 T 103 | 3 L 104 | 4 G 105 | 5 T 106 | 6 G 107 | 7 S 108 | 8 F 109 | 9 G 110 | 10 R 111 | 11 V 112 | 12 M 113 | 13 L 114 | 14 Y 124 | 15 A 125 | 16 M 126 | 17 K 127 | 18 I 128 | 19 L 129 | 20 H 142 |
| • | • | • | •• | • | • | •• | |||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 T 143 | 22 L 144 | 23 N 145 | 24 E 146 | 25 K 147 | 26 R 148 | 27 I 149 | 28 L 150 | 29 Q 151 | 30 A 152 | 31 V 153 | 32 N 154 | 33 P 156 | 34 F 157 | 35 L 158 | 36 V 159 | 37 K 160 | 38 L 161 | 39 E 162 | 40 F 163 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 164 | 42 Y 172 | 43 M 173 | 44 V 174 | 45 M 175 | 46 E 176 | 47 Y 177 | 48 V 178 | 49 P 179 | 50 G 180 | 51 G 181 | 52 E 182 | 53 M 183 | 54 F 184 | 55 S 185 | 56 H 186 | 57 L 187 | 58 R 188 | 59 R 189 | 60 Y 211 |
| • | • | •• | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 212 | 62 H 213 | 63 S 214 | 64 L 215 | 65 D 216 | 66 L 217 | 67 I 218 | 68 Y 219 | 69 R 220 | 70 D 221 | 71 L 222 | 72 K 223 | 73 P 224 | 74 E 225 | 75 N 226 | 76 L 227 | 77 L 228 | 78 I 229 | 79 V 237 | 80 T 238 |
| • | •• | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 239 | 82 F 240 | 83 G 241 | 84 F 242 | 85 A 243 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
