PDB-code
| Kinase structure | |
| Kinase: | PRKCI (PKCi) |
| Family: | PKC |
| Group: | AGC |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1490 |
| PDB: | 3A8W |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2010-05-05 |
| PubMed: | 20445233 |
| Chain: | A |
| Orthosteric ligand: | ATP |
 | |
| More entries for 3A8W | |||
| 3A8W | Chain: | B | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 57.3° (16.8Å) |
| G-rich loop rotation: | 47.2° |
| Quality Score: | 8 |
| Resolution: | 2.1 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | FP-II | Cluster I3 I4 I6 | Ligand No No Yes | Protein Yes Yes Yes |
| Pocket alignment | |
| Uniprot sequence: | RVIGRGSYAKVLLYAMKVVWVQTEKHVFEQASPFLVGLHSCFFVIEYVNGGDLMFHMQRYLHERGIIYRDLKLDNVLLLTDYGMC |
| Sequence structure: | RVIGRGSYAKVLLYAMKVVWVQTEKHVFEQASPFLVGLHSCFFVIEYVNGGDLMFHMQRYLHERGIIYRDLKLDNVLLLTDYGMC |
| 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 R 249 | 2 V 250 | 3 I 251 | 4 G 252 | 5 R 253 | 6 G 254 | 7 S 255 | 8 Y 256 | 9 A 257 | 10 K 258 | 11 V 259 | 12 L 260 | 13 L 261 | 14 Y 271 | 15 A 272 | 16 M 273 | 17 K 274 | 18 V 275 | 19 V 276 | 20 W 289 |
| • | • | • | • | • | • | • | • | • | •• | ||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 V 290 | 22 Q 291 | 23 T 292 | 24 E 293 | 25 K 294 | 26 H 295 | 27 V 296 | 28 F 297 | 29 E 298 | 30 Q 299 | 31 A 300 | 32 S 301 | 33 P 304 | 34 F 305 | 35 L 306 | 36 V 307 | 37 G 308 | 38 L 309 | 39 H 310 | 40 S 311 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 C 312 | 42 F 320 | 43 F 321 | 44 V 322 | 45 I 323 | 46 E 324 | 47 Y 325 | 48 V 326 | 49 N 327 | 50 G 328 | 51 G 329 | 52 D 330 | 53 L 331 | 54 M 332 | 55 F 333 | 56 H 334 | 57 M 335 | 58 Q 336 | 59 R 337 | 60 Y 359 |
| • | • | • | •• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 360 | 62 H 361 | 63 E 362 | 64 R 363 | 65 G 364 | 66 I 365 | 67 I 366 | 68 Y 367 | 69 R 368 | 70 D 369 | 71 L 370 | 72 K 371 | 73 L 372 | 74 D 373 | 75 N 374 | 76 V 375 | 77 L 376 | 78 L 377 | 79 L 385 | 80 T 386 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 387 | 82 Y 388 | 83 G 389 | 84 M 390 | 85 C 391 | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
