PDB-code
| Kinase structure | |
| Kinase: | IRAK1 |
| Family: | IRAK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2042 |
| PDB: | 6BFN |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2017-12-06 |
| PubMed: | 29208712 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | DL1 |
 | |
| More entries for 6BFN | |||||
| 6BFN | Alternative model: | A | Chain: | A | |
| 6BFN | Alternative model: | A | Chain: | B | |
| 6BFN | Alternative model: | B | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 44.7° (14Å) |
| G-rich loop rotation: | 62.6° |
| Quality Score: | 8 |
| Resolution: | 2.26 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-I | Cluster I1 I5 | Ligand No Yes | Protein Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | LKIGEGGFGCVYRYAVKRLSFLTEVEQLSRFRPNIVDFAGYCLVYGFLPNGSLEDRLHCHQDSPSLIHGDIKSSNVLLLGDFGLA |
| Sequence structure: | LKIGEGGFGCVYRYAVKRLSFLTEVEQLSRFRPNIVDFAGYCLVYGFLPNGSLEDRLHCHQDSPSLIHGDIKSSNVLLLGDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL256713 |
| Bioaffinities: | 1 record for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Interleukin-1 receptor-associated kinase 4 | 7.7 | 7.7 | 7.7 | 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 L 216 | 2 K 217 | 3 I 218 | 4 G 219 | 5 E 220 | 6 G 221 | 7 G 222 | 8 F 223 | 9 G 224 | 10 C 225 | 11 V 226 | 12 Y 227 | 13 R 228 | 14 Y 236 | 15 A 237 | 16 V 238 | 17 K 239 | 18 R 240 | 19 L 241 | 20 S 255 |
| • | • | •• | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 256 | 22 L 257 | 23 T 258 | 24 E 259 | 25 V 260 | 26 E 261 | 27 Q 262 | 28 L 263 | 29 S 264 | 30 R 265 | 31 F 266 | 32 R 267 | 33 P 269 | 34 N 270 | 35 I 271 | 36 V 272 | 37 D 273 | 38 F 274 | 39 A 275 | 40 G 276 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 Y 277 | 42 C 285 | 43 L 286 | 44 V 287 | 45 Y 288 | 46 G 289 | 47 F 290 | 48 L 291 | 49 P 292 | 50 N 293 | 51 G 294 | 52 S 295 | 53 L 296 | 54 E 297 | 55 D 298 | 56 R 299 | 57 L 300 | 58 H 301 | 59 C 302 | 60 H 330 |
| •• | •• | •• | • | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 Q 331 | 62 D 332 | 63 S 333 | 64 P 334 | 65 S 335 | 66 L 336 | 67 I 337 | 68 H 338 | 69 G 339 | 70 D 340 | 71 I 341 | 72 K 342 | 73 S 343 | 74 S 344 | 75 N 345 | 76 V 346 | 77 L 347 | 78 L 348 | 79 L 356 | 80 G 357 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 358 | 82 F 359 | 83 G 360 | 84 L 361 | 85 A 362 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
