PDB-code
| Kinase structure | |
| Kinase: | WEE1 (Wee1) |
| Family: | WEE |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2278 |
| PDB: | 3BI6 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2007-12-18 |
| PubMed: | 18191399 |
| Chain: | A |
| (Alternate) Model: | B |
| Orthosteric ligand: | 396 |
 | |
| More entries for 3BI6 | |||||
| 3BI6 | Alternative model: | A | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 58.4° (17.6Å) |
| G-rich loop rotation: | 43.2° |
| Quality Score: | 8.6 |
| Resolution: | 2.2 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 14 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | BP-I-A BP-I-B | Cluster I1 I2 I4 I5 | Ligand Yes No No Yes | Protein Yes No Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | EKIGSGEFGSVFKYAIKRSNALREVYAHAVLGSHVVRYFSALIQNEYCNGGSLADAISEYIHSMSLVHMDIKPSNIFIIGDLGHV |
| Sequence structure: | EKIGSGEFGSVFKYAIKRSNALREVYAHAVLGSHVVRYFSALIQNEYCNGGSLADAISEYIHSMSLVHMDIKPSNIFIIGDLGHV |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL272267 |
| Bioaffinities: | 2 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Chk1 | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase WEE1 | 7.8 | 7.8 | 7.8 | 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 E 303 | 2 K 304 | 3 I 305 | 4 G 306 | 5 S 307 | 6 G 308 | 7 E 309 | 8 F 310 | 9 G 311 | 10 S 312 | 11 V 313 | 12 F 314 | 13 K 315 | 14 Y 325 | 15 A 326 | 16 I 327 | 17 K 328 | 18 R 329 | 19 S 330 | 20 N 342 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 343 | 22 L 344 | 23 R 345 | 24 E 346 | 25 V 347 | 26 Y 348 | 27 A 349 | 28 H 350 | 29 A 351 | 30 V 352 | 31 L 353 | 32 G 354 | 33 S 357 | 34 H 358 | 35 V 359 | 36 V 360 | 37 R 361 | 38 Y 362 | 39 F 363 | 40 S 364 |
| • | • | ||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 365 | 42 L 373 | 43 I 374 | 44 Q 375 | 45 N 376 | 46 E 377 | 47 Y 378 | 48 C 379 | 49 N 380 | 50 G 381 | 51 G 382 | 52 S 383 | 53 L 384 | 54 A 385 | 55 D 386 | 56 A 387 | 57 I 388 | 58 S 389 | 59 E 390 | 60 Y 416 |
| • | •• | • | ••• | ••• | • | • | • | ||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 417 | 62 H 418 | 63 S 419 | 64 M 420 | 65 S 421 | 66 L 422 | 67 V 423 | 68 H 424 | 69 M 425 | 70 D 426 | 71 I 427 | 72 K 428 | 73 P 429 | 74 S 430 | 75 N 431 | 76 I 432 | 77 F 433 | 78 I 434 | 79 I 461 | 80 G 462 |
| •• | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 463 | 82 L 464 | 83 G 465 | 84 H 466 | 85 V 467 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
