PDB-code
| Kinase structure | |
| Kinase: | CHEK2 (CHK2) |
| Family: | RAD53 |
| Group: | CAMK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1988 |
| PDB: | 4BDD |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-06-26 |
| PubMed: | 23776527 |
| Chain: | A |
| Orthosteric ligand: | Z0O |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | - |
| G-rich loop rotation: | - |
| Quality Score: | 5.6 |
| Resolution: | 2.67 Å |
| Missing Residues: | 6 |
| Missing Atoms: | 24 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I6 | Ligand Yes | Protein Yes | |
| Pocket alignment | |
| Uniprot sequence: | KTLGSGACGEVKLVAIKIINVETEIEILKKLNPCIIKIKNFYIVLELMEGGELFDKVVGYLHENGIIHRDLKPENVLLITDFGHS |
| Sequence structure: | KTL______EVKLVAIKIINVETEIEILKKLNPCIIKIKNFYIVLELMEGGELFDKVVGYLHENGIIHRDLKPENVLLITDFGHS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1490765 |
| 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 K 224 | 2 T 225 | 3 L 226 | 4 _ _ | 5 _ _ | 6 _ _ | 7 _ _ | 8 _ _ | 9 _ _ | 10 E 233 | 11 V 234 | 12 K 235 | 13 L 236 | 14 V 246 | 15 A 247 | 16 I 248 | 17 K 249 | 18 I 250 | 19 I 251 | 20 N 269 |
| • | • | • | |||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 V 270 | 22 E 271 | 23 T 272 | 24 E 273 | 25 I 274 | 26 E 275 | 27 I 276 | 28 L 277 | 29 K 278 | 30 K 279 | 31 L 280 | 32 N 281 | 33 P 283 | 34 C 284 | 35 I 285 | 36 I 286 | 37 K 287 | 38 I 288 | 39 K 289 | 40 N 290 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 F 291 | 42 Y 298 | 43 I 299 | 44 V 300 | 45 L 301 | 46 E 302 | 47 L 303 | 48 M 304 | 49 E 305 | 50 G 306 | 51 G 307 | 52 E 308 | 53 L 309 | 54 F 310 | 55 D 311 | 56 K 312 | 57 V 313 | 58 V 314 | 59 G 315 | 60 Y 337 |
| • | • | • | •• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 338 | 62 H 339 | 63 E 340 | 64 N 341 | 65 G 342 | 66 I 343 | 67 I 344 | 68 H 345 | 69 R 346 | 70 D 347 | 71 L 348 | 72 K 349 | 73 P 350 | 74 E 351 | 75 N 352 | 76 V 353 | 77 L 354 | 78 L 355 | 79 I 366 | 80 T 367 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 368 | 82 F 369 | 83 G 370 | 84 H 371 | 85 S 372 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
