PDB-code
| Kinase structure | |
| Kinase: | ILK |
| Family: | MLK |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2041 |
| PDB: | 3REP |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2011-04-27 |
| Chain: | A |
| Orthosteric ligand: | ATP |
 | |
| Structural information | |
| DFG conformation: | out-like |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 61.5° (19Å) |
| G-rich loop rotation: | 38.7° |
| Quality Score: | 7.6 |
| Resolution: | 1.8 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I3 I6 I10 I11 | Ligand Yes Yes No Yes | Protein Yes Yes Yes No |
| Pocket alignment | |
| Uniprot sequence: | TKLNENHSGELWKIVVKVLDFNEECPRLRIFSPNVLPVLGATLITHWMPYGSLYNVLHEHTLEPLIPRHALNSRSVMIISMADVK |
| Sequence structure: | TKLNENHSGELWKIVVKVLDFNEECPRLRIFSPNVLPVLGATLITHWMPYGSLYNVLHEHTLEPLIPRHALNSRSVMIISMADVK |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL14249 |
| Bioaffinities: | 4 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | MAP kinase-activated protein kinase 2 | 5.2 | 4.9 | 5.6 | pIC50 | 3 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 5.6 | 5.6 | 5.6 | pKd | 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 T 197 | 2 K 198 | 3 L 199 | 4 N 200 | 5 E 201 | 6 N 202 | 7 H 203 | 8 S 204 | 9 G 205 | 10 E 206 | 11 L 207 | 12 W 208 | 13 K 209 | 14 I 217 | 15 V 218 | 16 V 219 | 17 K 220 | 18 V 221 | 19 L 222 | 20 D 234 |
| •• | • | • | • | • | •• | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 235 | 22 N 236 | 23 E 237 | 24 E 238 | 25 C 239 | 26 P 240 | 27 R 241 | 28 L 242 | 29 R 243 | 30 I 244 | 31 F 245 | 32 S 246 | 33 P 248 | 34 N 249 | 35 V 250 | 36 L 251 | 37 P 252 | 38 V 253 | 39 L 254 | 40 G 255 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 256 | 42 T 266 | 43 L 267 | 44 I 268 | 45 T 269 | 46 H 270 | 47 W 271 | 48 M 272 | 49 P 273 | 50 Y 274 | 51 G 275 | 52 S 276 | 53 L 277 | 54 Y 278 | 55 N 279 | 56 V 280 | 57 L 281 | 58 H 282 | 59 E 283 | 60 H 309 |
| • | •• | •• | • | •• | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 T 310 | 62 L 311 | 63 E 312 | 64 P 313 | 65 L 314 | 66 I 315 | 67 P 316 | 68 R 317 | 69 H 318 | 70 A 319 | 71 L 320 | 72 N 321 | 73 S 322 | 74 R 323 | 75 S 324 | 76 V 325 | 77 M 326 | 78 I 327 | 79 I 335 | 80 S 336 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 M 337 | 82 A 338 | 83 D 339 | 84 V 340 | 85 K 341 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
