PDB-code
| Kinase structure | |
| Kinase: | MLKL |
| Family: | TKL-Unique |
| Group: | TKL |
| Species: | HUMAN |
| PDB: | 5KNJ |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2016-11-16 |
| PubMed: | 27832137 |
| Chain: | B |
| Orthosteric ligand: | 6UX |
 | |
| More entries for 5KNJ | |||
| 5KNJ | Chain: | A | |
| Structural information | |
| DFG conformation: | na |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 60.8° (18.9Å) |
| G-rich loop rotation: | 55° |
| Quality Score: | 6.3 |
| Resolution: | 2.88 Å |
| Missing Residues: | 4 |
| Missing Atoms: | 17 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-B BP-II-out | |||
| Pocket alignment | |
| Uniprot sequence: | ILLRENEVSTLYKVAIKVFTFNKEIKTMKKFEPNILRIFGISIVMEYCELGTLRELLDRHHSEAPELHGKIRSSNFLVLAGFELR |
| Sequence structure: | ILLRENEVSTLYKVAIKVFTFNKEIKTMKKFEPNILRIFGISIVMEYCELGTLRELLDRHHSEAPELHGKIRSSNFLVLAG____ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL188381 |
| Bioaffinities: | 2 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase Aurora-A | 4.9 | 4.9 | 4.9 | pKd | 1 |
| Homo sapiens | Vascular endothelial growth factor receptor 2 | 8.7 | 8.7 | 8.7 | 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 I 207 | 2 L 208 | 3 L 209 | 4 R 210 | 5 E 211 | 6 N 212 | 7 E 213 | 8 V 214 | 9 S 215 | 10 T 216 | 11 L 217 | 12 Y 218 | 13 K 219 | 14 V 227 | 15 A 228 | 16 I 229 | 17 K 230 | 18 V 231 | 19 F 232 | 20 T 246 |
| • | • | • | |||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 247 | 22 N 248 | 23 K 249 | 24 E 250 | 25 I 251 | 26 K 252 | 27 T 253 | 28 M 254 | 29 K 255 | 30 K 256 | 31 F 257 | 32 E 258 | 33 P 260 | 34 N 261 | 35 I 262 | 36 L 263 | 37 R 264 | 38 I 265 | 39 F 266 | 40 G 267 |
| •• | • | • | • | • | • | ||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 268 | 42 S 280 | 43 I 281 | 44 V 282 | 45 M 283 | 46 E 284 | 47 Y 285 | 48 C 286 | 49 E 287 | 50 L 288 | 51 G 289 | 52 T 290 | 53 L 291 | 54 R 292 | 55 E 293 | 56 L 294 | 57 L 295 | 58 D 296 | 59 R 297 | 60 H 321 |
| • | • | •• | ••• | • | • | ||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 H 322 | 62 S 323 | 63 E 324 | 64 A 325 | 65 P 326 | 66 E 327 | 67 L 328 | 68 H 329 | 69 G 330 | 70 K 331 | 71 I 332 | 72 R 333 | 73 S 334 | 74 S 335 | 75 N 336 | 76 F 337 | 77 L 338 | 78 V 339 | 79 L 347 | 80 A 348 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 G 349 | 82 _ _ | 83 _ _ | 84 _ _ | 85 _ _ | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
