PDB-code
| Kinase structure | |
| Kinase: | WEE2 (Wee1B) |
| Family: | WEE |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2279 |
| PDB: | 5VDK |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2017-08-23 |
| PubMed: | 28792760 |
| Chain: | A |
| Orthosteric ligand: | 8X7 |
 | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 55.3° (16.1Å) |
| G-rich loop rotation: | 73.1° |
| Quality Score: | 8 |
| Resolution: | 2.7 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate | BP-I-B | |||
| Pocket alignment | |
| Uniprot sequence: | EKIGVGEFGTVYKYAIKRSSALHEVYAHAVLGPHVVRYYSSIIQNEYCNGGSLQAAISEYIHNSSMVHLDIKPSNIFIIGDLGHA |
| Sequence structure: | EKIGVGEFGTVYKYAIKRSSALHEVYAHAVLGPHVVRYYSSIIQNEYCNGGSLQAAISEYIHNSSMVHLDIKPSNIFIIGDLGHA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1976040 |
| Bioaffinities: | 39 records for 26 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Casein kinase I alpha | 5.4 | 5.4 | 5.4 | pKi | 1 |
| Homo sapiens | Cyclin-dependent kinase 5 | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Dual specificity protein kinase CLK4 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Focal adhesion kinase 1 | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | Inhibitor of nuclear factor kappa B kinase epsilon subunit | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 5 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Protein kinase C nu | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Protein kinase C theta | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase NEK2 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 4 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK1 | 8.5 | 8.5 | 8.5 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase TBK1 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase WEE1 | 8.3 | 8.3 | 8.3 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase WEE1 | 7.9 | 7.9 | 8.5 | pKd | 2 |
| Homo sapiens | Tyrosine- and threonine-specific cdc2-inhibitory kinase | 5.3 | 5.3 | 5.9 | pIC50 | 2 |
| Homo sapiens | Tyrosine- and threonine-specific cdc2-inhibitory kinase | 6.5 | 6.5 | 6.5 | pKd | 1 |
| Homo sapiens | Tyrosine- and threonine-specific cdc2-inhibitory kinase | 6.2 | 6.2 | 6.3 | pKi | 2 |
| Homo sapiens | Tyrosine kinase non-receptor protein 2 | 6.3 | 6.3 | 6.3 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase ABL | 6.5 | 6.5 | 6.5 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase FYN | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 7 | 7 | 7 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK2 | 5.9 | 5.9 | 5.9 | pKi | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 7.6 | 7.6 | 7.6 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 5.9 | 5.9 | 5.9 | pKi | 2 |
| Homo sapiens | Tyrosine-protein kinase LCK | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor TYRO3 | 5.7 | 5.7 | 5.7 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase SYK | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Wee1-like protein kinase 2 | 7.6 | 7.6 | 8.4 | pKd | 2 |
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 216 | 2 K 217 | 3 I 218 | 4 G 219 | 5 V 220 | 6 G 221 | 7 E 222 | 8 F 223 | 9 G 224 | 10 T 225 | 11 V 226 | 12 Y 227 | 13 K 228 | 14 Y 238 | 15 A 239 | 16 I 240 | 17 K 241 | 18 R 242 | 19 S 243 | 20 S 255 |
| • | • | • | • | • | • | • | • | ||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 A 256 | 22 L 257 | 23 H 258 | 24 E 259 | 25 V 260 | 26 Y 261 | 27 A 262 | 28 H 263 | 29 A 264 | 30 V 265 | 31 L 266 | 32 G 267 | 33 P 270 | 34 H 271 | 35 V 272 | 36 V 273 | 37 R 274 | 38 Y 275 | 39 Y 276 | 40 S 277 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 278 | 42 I 286 | 43 I 287 | 44 Q 288 | 45 N 289 | 46 E 290 | 47 Y 291 | 48 C 292 | 49 N 293 | 50 G 294 | 51 G 295 | 52 S 296 | 53 L 297 | 54 Q 298 | 55 A 299 | 56 A 300 | 57 I 301 | 58 S 302 | 59 E 303 | 60 Y 329 |
| • | •• | • | •• | ••• | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I 330 | 62 H 331 | 63 N 332 | 64 S 333 | 65 S 334 | 66 M 335 | 67 V 336 | 68 H 337 | 69 L 338 | 70 D 339 | 71 I 340 | 72 K 341 | 73 P 342 | 74 S 343 | 75 N 344 | 76 I 345 | 77 F 346 | 78 I 347 | 79 I 378 | 80 G 379 |
| ••• | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 380 | 82 L 381 | 83 G 382 | 84 H 383 | 85 A 384 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
