PDB-code
| Kinase structure | |
| Kinase: | IRAK4 |
| Family: | IRAK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2045 |
| PDB: | 5T1S |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2017-05-03 |
| PubMed: | 28501511 |
| Chain: | A |
| Orthosteric ligand: | 76Q |
 | |
| More entries for 5T1S | |||
| 5T1S | Chain: | B | |
| 5T1S | Chain: | C | |
| 5T1S | Chain: | D | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 46° (14.3Å) |
| G-rich loop rotation: | 68.5° |
| Quality Score: | 9.3 |
| Resolution: | 2.3 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 7 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front | ||||
| Pocket alignment | |
| Uniprot sequence: | NKMGEGGFGVVYKVAVKKLQFDQEIKVMAKCQENLVELLGFCLVYVYMPNGSLLDRLSCFLHENHHIHRDIKSANILLISDFGLA |
| Sequence structure: | IKMGEGGFGVVYKVAVKKLQFDQEIKVMAKCQENLVELLGFCLVYVYMPNGSLLDRLSCFLHENHHIHRDIKSANILLISDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL4094657 |
| Bioaffinities: | No (p)Ki/(p)IC50/(p)EC50 values for kinases found (confidence ≥ 8). |
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 I 185 | 2 K 191 | 3 M 192 | 4 G 193 | 5 E 194 | 6 G 195 | 7 G 196 | 8 F 197 | 9 G 198 | 10 V 199 | 11 V 200 | 12 Y 201 | 13 K 202 | 14 V 210 | 15 A 211 | 16 V 212 | 17 K 213 | 18 K 214 | 19 L 215 | 20 Q 229 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 230 | 22 D 231 | 23 Q 232 | 24 E 233 | 25 I 234 | 26 K 235 | 27 V 236 | 28 M 237 | 29 A 238 | 30 K 239 | 31 C 240 | 32 Q 241 | 33 E 243 | 34 N 244 | 35 L 245 | 36 V 246 | 37 E 247 | 38 L 248 | 39 L 249 | 40 G 250 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 F 251 | 42 C 259 | 43 L 260 | 44 V 261 | 45 Y 262 | 46 V 263 | 47 Y 264 | 48 M 265 | 49 P 266 | 50 N 267 | 51 G 268 | 52 S 269 | 53 L 270 | 54 L 271 | 55 D 272 | 56 R 273 | 57 L 274 | 58 S 275 | 59 C 276 | 60 F 301 |
| ••• | • | ••• | •• | • | • | • | • | •• | |||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 302 | 62 H 303 | 63 E 304 | 64 N 305 | 65 H 306 | 66 H 307 | 67 I 308 | 68 H 309 | 69 R 310 | 70 D 311 | 71 I 312 | 72 K 313 | 73 S 314 | 74 A 315 | 75 N 316 | 76 I 317 | 77 L 318 | 78 L 319 | 79 I 327 | 80 S 328 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 329 | 82 F 330 | 83 G 331 | 84 L 332 | 85 A 333 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
