PDB-code
| Kinase structure | |
| Kinase: | PAK4 |
| Family: | STE20 |
| Group: | STE |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2136 |
| PDB: | 5VEF |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2017-10-18 |
| PubMed: | 28993291 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | M77 |
 | |
| More entries for 5VEF | |||||
| 5VEF | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 49.7° (15Å) |
| G-rich loop rotation: | 63.9° |
| Quality Score: | 8 |
| Resolution: | 1.75 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I1 I4 | Ligand No No | Protein Yes Yes | |
| Pocket alignment | |
| Uniprot sequence: | IKIGEGSTGIVCIVAVKKMLLFNEVVIMRDYQENVVEMYNSWVVMEFLEGGALTDIVTHVLHAQGVIHRDIKSDSILLLSDFGFC |
| Sequence structure: | IKIGEGSTGIVCIVAVKKMLLFNEVVIMRDYQENVVEMYNSWVVMEFLEGGALTDIVTHVLHAQGVIHRDIKSDSILLLSDFGFC |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL38380 |
| Bioaffinities: | 76 records for 29 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | cAMP-dependent protein kinase alpha-catalytic subunit | 7.1 | 7.1 | 7.1 | pKi | 2 |
| Homo sapiens | Cell division protein kinase 8 | 5.9 | 5.9 | 5.9 | pKi | 2 |
| Homo sapiens | Cyclin-dependent kinase 5 | 5.6 | 5.6 | 5.6 | pKi | 2 |
| Homo sapiens | Cyclin-dependent kinase 7 | 5.6 | 5.6 | 5.6 | pKi | 2 |
| Homo sapiens | Death-associated protein kinase 3 | 5.9 | 5.9 | 5.9 | pKi | 2 |
| Homo sapiens | Dual specificity protein kinase CLK4 | 6.5 | 6.5 | 6.5 | pKi | 2 |
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 5.7 | 5.7 | 5.7 | pKi | 2 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 4 | 5.6 | 5.6 | 5.6 | pKi | 2 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 4.7 | 4.7 | 5.4 | pIC50 | 2 |
| Homo sapiens | Myosin light chain kinase, smooth muscle | 4.4 | 4.4 | 4.4 | pKi | 1 |
| Homo sapiens | Protein kinase C delta | 5.6 | 5.6 | 5.6 | pKi | 2 |
| Homo sapiens | Protein kinase C epsilon | 5.5 | 5.5 | 5.5 | pIC50 | 2 |
| Homo sapiens | Protein kinase C gamma | 5.4 | 5.4 | 5.4 | pKi | 2 |
| Homo sapiens | Protein kinase C nu | 6 | 6 | 6 | pKi | 2 |
| Homo sapiens | Protein kinase C theta | 6.2 | 6.2 | 6.2 | pKi | 2 |
| Homo sapiens | Protein kinase N1 | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | Protein kinase N2 | 6.1 | 5.4 | 6.1 | pIC50 | 3 |
| Homo sapiens | Rho-associated protein kinase 1 | 6.2 | 5.4 | 6.6 | pIC50 | 6 |
| Homo sapiens | Rho-associated protein kinase 1 | 6.3 | 6.3 | 7.5 | pKi | 6 |
| Homo sapiens | Rho-associated protein kinase 2 | 6.2 | 4.9 | 6.8 | pIC50 | 8 |
| Homo sapiens | Rho-associated protein kinase 2 | 7.1 | 7.1 | 7.1 | pKd | 1 |
| Homo sapiens | Rho-associated protein kinase 2 | 7.3 | 7.3 | 7.3 | pKi | 2 |
| Rattus norvegicus | Rho-associated protein kinase 2 | 5.7 | 5.7 | 5.7 | pIC50 | 1 |
| Homo sapiens | Ribosomal protein S6 kinase 1 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 3 | 6 | 6 | 6 | pKi | 4 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 5.3 | 5.3 | 5.3 | pIC50 | 2 |
| Homo sapiens | Serine/threonine-protein kinase AKT | 5.5 | 5.5 | 5.5 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase AKT3 | 5.2 | 5.2 | 5.2 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 5.1 | 5.1 | 5.1 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase D2 | 5.9 | 5.9 | 5.9 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase PRKX | 7.3 | 7.3 | 7.3 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase Sgk2 | 5.2 | 5.2 | 5.2 | pKi | 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 325 | 2 K 326 | 3 I 327 | 4 G 328 | 5 E 329 | 6 G 330 | 7 S 331 | 8 T 332 | 9 G 333 | 10 I 334 | 11 V 335 | 12 C 336 | 13 I 337 | 14 V 347 | 15 A 348 | 16 V 349 | 17 K 350 | 18 K 351 | 19 M 352 | 20 L 362 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 L 363 | 22 F 364 | 23 N 365 | 24 E 366 | 25 V 367 | 26 V 368 | 27 I 369 | 28 M 370 | 29 R 371 | 30 D 372 | 31 Y 373 | 32 Q 374 | 33 E 376 | 34 N 377 | 35 V 378 | 36 V 379 | 37 E 380 | 38 M 381 | 39 Y 382 | 40 N 383 |
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 S 384 | 42 W 392 | 43 V 393 | 44 V 394 | 45 M 395 | 46 E 396 | 47 F 397 | 48 L 398 | 49 E 399 | 50 G 400 | 51 G 401 | 52 A 402 | 53 L 403 | 54 T 404 | 55 D 405 | 56 I 406 | 57 V 407 | 58 T 408 | 59 H 409 | 60 V 430 |
| • | •• | •• | • | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 431 | 62 H 432 | 63 A 433 | 64 Q 434 | 65 G 435 | 66 V 436 | 67 I 437 | 68 H 438 | 69 R 439 | 70 D 440 | 71 I 441 | 72 K 442 | 73 S 443 | 74 D 444 | 75 S 445 | 76 I 446 | 77 L 447 | 78 L 448 | 79 L 456 | 80 S 457 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 458 | 82 F 459 | 83 G 460 | 84 F 461 | 85 C 462 | |||||||||||||||
Interaction pattern search
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