PDB-code
| Kinase structure | |
| Kinase: | DYRK1A |
| Family: | DYRK |
| Group: | CMGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2009 |
| PDB: | 7Z5N |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2023-03-22 |
| Chain: | A |
| Orthosteric ligand: | 3NG |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 52.3° (16.2Å) |
| G-rich loop rotation: | 57.9° |
| Quality Score: | 9.2 |
| Resolution: | 2.77 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 8 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I2 I4 | Ligand No No Yes | Protein No Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | SLIGKGSFGQVVKVAIKIIQAQIEVRLLELMNYYIVHLKRHCLVFEMLS-YNLYDLLRNATPELSIIHCDLKPENILLIVDFGSS |
| Sequence structure: | SLIGKGSFGQVVKVAIKIIQAQIEVRLLELMNYYIVHLKRHCLVFEMLS_YNLYDLLRNATPELSIIHCDLKPENILLIVDFGSS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1230165 |
| Bioaffinities: | 23 records for 12 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Casein kinase II alpha | 7.8 | 7 | 9.3 | pIC50 | 9 |
| Homo sapiens | Casein kinase II alpha | 9.3 | 9.3 | 9.3 | pKd | 2 |
| Homo sapiens | Casein kinase II alpha (prime) | 8 | 8 | 8 | pIC50 | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 7.8 | 7.8 | 7.8 | pIC50 | 1 |
| Homo sapiens | Dual specificity protein kinase CLK2 | 8.4 | 8.4 | 8.4 | pIC50 | 1 |
| Homo sapiens | Dual specificity protein kinase CLK3 | 7.4 | 7.4 | 7.4 | pIC50 | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 8.2 | 8.2 | 8.2 | pIC50 | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 3 | 7.4 | 7.4 | 7.4 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PIM1 | 7.3 | 7.3 | 7.3 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase PIM2 | 6.7 | 6.7 | 6.7 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase TBK1 | 7.5 | 7.5 | 7.5 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 7.3 | 7.3 | 7.3 | pIC50 | 1 |
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 S 163 | 2 L 164 | 3 I 165 | 4 G 166 | 5 K 167 | 6 G 168 | 7 S 169 | 8 F 170 | 9 G 171 | 10 Q 172 | 11 V 173 | 12 V 174 | 13 K 175 | 14 V 185 | 15 A 186 | 16 I 187 | 17 K 188 | 18 I 189 | 19 I 190 | 20 Q 199 |
| • | • | • | • | • | • | • | ••• | ||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 200 | 22 Q 201 | 23 I 202 | 24 E 203 | 25 V 204 | 26 R 205 | 27 L 206 | 28 L 207 | 29 E 208 | 30 L 209 | 31 M 210 | 32 N 211 | 33 Y 219 | 34 Y 220 | 35 I 221 | 36 V 222 | 37 H 223 | 38 L 224 | 39 K 225 | 40 R 226 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 H 227 | 42 C 235 | 43 L 236 | 44 V 237 | 45 F 238 | 46 E 239 | 47 M 240 | 48 L 241 | 49 S 242 | 50 _ _ | 51 Y 243 | 52 N 244 | 53 L 245 | 54 Y 246 | 55 D 247 | 56 L 248 | 57 L 249 | 58 R 250 | 59 N 251 | 60 A 277 |
| •• | • | •• | |||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 T 278 | 62 P 279 | 63 E 280 | 64 L 281 | 65 S 282 | 66 I 283 | 67 I 284 | 68 H 285 | 69 C 286 | 70 D 287 | 71 L 288 | 72 K 289 | 73 P 290 | 74 E 291 | 75 N 292 | 76 I 293 | 77 L 294 | 78 L 295 | 79 I 305 | 80 V 306 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 307 | 82 F 308 | 83 G 309 | 84 S 310 | 85 S 311 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
