PDB-code
| Kinase structure | |
| Kinase: | HIPK3 |
| Family: | DYRK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2035 |
| PDB: | 7O7J |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2021-11-24 |
| PubMed: | 34785661 |
| Chain: | A |
| Orthosteric ligand: | 6ZV |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 55.4° (17.2Å) |
| G-rich loop rotation: | 30.5° |
| Quality Score: | 9.6 |
| Resolution: | 2.81 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 4 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | FP-II | Cluster I5 | Ligand No | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | DFLGRGTFGQVVKVAIKILQGQIEVSILARLSYNFVRAYECCLVFEMLE-QNLYDFLKQKLKSLGLIHADLKPENIMLVIDFGSA |
| Sequence structure: | DFLGRGTFGQVVKVAIKILQGQIEVSILARLSYNFVRAYECCLVFEMLE_QNLYDFLKQKLKSLGLIHADLKPENIMLVIDFGSA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3301610 |
| Bioaffinities: | 7 records for 3 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Cyclin-dependent kinase 1 | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | Cyclin-dependent kinase 4 | 8.7 | 8.7 | 8.8 | pIC50 | 3 |
| Homo sapiens | Cyclin-dependent kinase 6 | 8.1 | 8 | 8.7 | pIC50 | 3 |
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 D 201 | 2 F 202 | 3 L 203 | 4 G 204 | 5 R 205 | 6 G 206 | 7 T 207 | 8 F 208 | 9 G 209 | 10 Q 210 | 11 V 211 | 12 V 212 | 13 K 213 | 14 V 223 | 15 A 224 | 16 I 225 | 17 K 226 | 18 I 227 | 19 L 228 | 20 Q 237 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 G 238 | 22 Q 239 | 23 I 240 | 24 E 241 | 25 V 242 | 26 S 243 | 27 I 244 | 28 L 245 | 29 A 246 | 30 R 247 | 31 L 248 | 32 S 249 | 33 Y 256 | 34 N 257 | 35 F 258 | 36 V 259 | 37 R 260 | 38 A 261 | 39 Y 262 | 40 E 263 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 C 264 | 42 C 272 | 43 L 273 | 44 V 274 | 45 F 275 | 46 E 276 | 47 M 277 | 48 L 278 | 49 E 279 | 50 _ _ | 51 Q 280 | 52 N 281 | 53 L 282 | 54 Y 283 | 55 D 284 | 56 F 285 | 57 L 286 | 58 K 287 | 59 Q 288 | 60 K 312 |
| • | • | • | ••• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 313 | 62 K 314 | 63 S 315 | 64 L 316 | 65 G 317 | 66 L 318 | 67 I 319 | 68 H 320 | 69 A 321 | 70 D 322 | 71 L 323 | 72 K 324 | 73 P 325 | 74 E 326 | 75 N 327 | 76 I 328 | 77 M 329 | 78 L 330 | 79 V 342 | 80 I 343 |
| • | • | • | |||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 344 | 82 F 345 | 83 G 346 | 84 S 347 | 85 A 348 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
