PDB-code
| Kinase structure | |
| Kinase: | PAK1 |
| Family: | STE20 |
| Group: | STE |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2133 |
| PDB: | 4ZJJ |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2015-06-24 |
| PubMed: | 26191365 |
| Chain: | C |
| (Alternate) Model: | B |
| Orthosteric ligand: | 4OR |
 | |
| More entries for 4ZJJ | |||||
| 4ZJJ | Alternative model: | A | Chain: | A | |
| 4ZJJ | Alternative model: | A | Chain: | B | |
| 4ZJJ | Alternative model: | A | Chain: | C | |
| 4ZJJ | Alternative model: | A | Chain: | D | |
| 4ZJJ | Alternative model: | B | Chain: | A | |
| 4ZJJ | Alternative model: | B | Chain: | B | |
| 4ZJJ | Alternative model: | B | Chain: | D | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 56.4° (16.7Å) |
| G-rich loop rotation: | 53.4° |
| Quality Score: | 6.8 |
| Resolution: | 2.2 Å |
| Missing Residues: | 2 |
| Missing Atoms: | 32 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| BP-II-out BP-V | Cluster I1 I2 I4 | Ligand No No No | Protein No No Yes | |
| Pocket alignment | |
| Uniprot sequence: | EKIGQGASGTVYTVAIKQMLIINEILVMRENKPNIVNYLDSWVVMEYLAGGSLTDVVTEFLHSNQVIHRDIKSDNILLLTDFGFC |
| Sequence structure: | EKIGQGASGTVYTVAIKQMLIINEILVMRENKPNIVNYLDSWVVMEYLAGGSLTDVVTEFLHSNQVIHRDIKSDNILLLTDFG__ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL3609371 |
| Bioaffinities: | 3 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase PAK 1 | 7.8 | 7.8 | 7.8 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 1 | 8 | 8 | 8 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase PAK 2 | 6 | 6 | 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 E 274 | 2 K 275 | 3 I 276 | 4 G 277 | 5 Q 278 | 6 G 279 | 7 A 280 | 8 S 281 | 9 G 282 | 10 T 283 | 11 V 284 | 12 Y 285 | 13 T 286 | 14 V 296 | 15 A 297 | 16 I 298 | 17 K 299 | 18 Q 300 | 19 M 301 | 20 L 311 |
| αC | b.l | IV | |||||||||||||||||
| 21 I 312 | 22 I 313 | 23 N 314 | 24 E 315 | 25 I 316 | 26 L 317 | 27 V 318 | 28 M 319 | 29 R 320 | 30 E 321 | 31 N 322 | 32 K 323 | 33 P 325 | 34 N 326 | 35 I 327 | 36 V 328 | 37 N 329 | 38 Y 330 | 39 L 331 | 40 D 332 |
| • | •• | • | • | • | • | • | • | • | • | ||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 333 | 42 W 341 | 43 V 342 | 44 V 343 | 45 M 344 | 46 E 345 | 47 Y 346 | 48 L 347 | 49 A 348 | 50 G 349 | 51 G 350 | 52 S 351 | 53 L 352 | 54 T 353 | 55 D 354 | 56 V 355 | 57 V 356 | 58 T 357 | 59 E 358 | 60 F 379 |
| • | • | •• | |||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 380 | 62 H 381 | 63 S 382 | 64 N 383 | 65 Q 384 | 66 V 385 | 67 I 386 | 68 H 387 | 69 R 388 | 70 D 389 | 71 I 390 | 72 K 391 | 73 S 392 | 74 D 393 | 75 N 394 | 76 I 395 | 77 L 396 | 78 L 397 | 79 L 405 | 80 T 406 |
| • | • | • | • | • | • | ||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 407 | 82 F 408 | 83 G 409 | 84 _ _ | 85 _ _ | |||||||||||||||
| • | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
