Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98293 | Target Info | |||
| Target Name | PAK-4 protein kinase (PAK4) | ||||
| Synonyms | p21-activated kinase 4; Serine/threonine-protein kinase PAK 4; PAK-4; KIAA1142 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PAK4 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | AMP-PNP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | PVKSNHVPLWYQGJ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 33113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4FIE Full-length human PAK4 | ||||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [1] |
| PDB Sequence |
RPKPLVDQRV
299 SHEQFRAALQ309 LVVDPGDPRS319 YLDNFIKIGE329 GSTGIVCIAT339 VRSSGKLVAV 349 KKMDLRKQQR359 RELLFNEVVI369 MRDYQHENVV379 EMYNSYLVGD389 ELWVVMEFLE 399 GGALTDIVTH409 TRMNEEQIAA419 VCLAVLQALS429 VLHAQGVIHR439 DIKSDSILLT 449 HDGRVKLSDF459 GFCAQVSKEV469 PRRKLVGTPY480 WMAPELISRL490 PYGPEVDIWS 500 LGIMVIEMVD510 GEPPYFNEPP520 LKAMKMIRDN530 LPPRLKNLHK540 VSPSLKGFLD 550 RLLVRDPAQR560 ATAAELLKHP570 FLAKAGPPAS580 IVPLMRQNRT590 |
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PRO52
3.881
GLY328
3.530
GLU329
3.362
GLY330
3.295
SER331
2.933
THR332
2.553
GLY333
4.060
VAL335
3.347
ALA348
3.643
LYS350
3.074
GLU366
2.960
VAL379
4.890
MET395
3.384
|
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| PDB ID: 4JDI Crystal structure of Serine/threonine-protein kinase PAK 4 in complex with Paktide S peptide substrate | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
SHEQFRAALQ
309 LVVDPGDPRS319 YLDNFIKIGE329 GSTGIVCIAT339 VRSSGKLVAV349 KKMDLRKQQR 359 RELLFNEVVI369 MRDYQHENVV379 EMYNSYLVGD389 ELWVVMEFLE399 GGALTDIVTH 409 TRMNEEQIAA419 VCLAVLQALS429 VLHAQGVIHR439 DIKSDSILLT449 HDGRVKLSDF 459 GFCAQVSKEV469 PRRKLVGTPY480 WMAPELISRL490 PYGPEVDIWS500 LGIMVIEMVD 510 GEPPYFNEPP520 LKAMKMIRDN530 LPPRLKNLHK540 VSPSLKGFLD550 RLLVRDPAQR 560 ATAAELLKHP570 FLAKAGPPAS580 IVPLMRQNR
|
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|
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ILE327
3.562
GLY328
3.717
GLU329
3.991
GLY330
3.391
SER331
2.764
THR332
2.604
GLY333
3.370
VAL335
3.391
ALA348
3.674
LYS350
2.884
GLU366
4.454
|
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| PDB ID: 5UPK CDC42 binds PAK4 via an extended GTPase-effector interface - 3 peptide: PAK4cat, PAK4-N45, CDC42 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
SHEQFRAALQ
309 LVVDPGDPRS319 YLDNFIKIGE329 GSTGIVCIAT339 VRSSGKLVAV349 KKMDLRKQQR 359 RELLFNEVVI369 MRDYQHENVV379 EMYNSYLVGD389 ELWVVMEFLE399 GGALTDIVTH 409 TRMNEEQIAA419 VCLAVLQALS429 VLHAQGVIHR439 DIKSDSILLT449 HDGRVKLSDF 459 GFCAQVSKEV469 PRRKLVGTPY480 WMAPELISRL490 PYGPEVDIWS500 LGIMVIEMVD 510 GEPPYFNEPP520 LKAMKMIRDN530 LPPRLKNLHK540 VSPSLKGFLD550 RLLVRDPAQR 560 ATAAELLKHP570 FLAKAGPPAS580 IVPLMRQN
|
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|
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| PDB ID: 4FIF Catalytic domain of human PAK4 with RPKPLVDP peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
PQRVSHEQFR
305 AALQLVVDPG315 DPRSYLDNFI325 KIGEGSTGIV335 CIATVRSSGK345 LVAVKKMDLR 355 KQQRRELLFN365 EVVIMRDYQH375 ENVVEMYNSY385 LVGDELWVVM395 EFLEGGALTD 405 IVTHTRMNEE415 QIAAVCLAVL425 QALSVLHAQG435 VIHRDIKSDS445 ILLTHDGRVK 455 LSDFGFCAQV465 SKEVPRRKLV476 GTPYWMAPEL486 ISRLPYGPEV496 DIWSLGIMVI 506 EMVDGEPPYF516 NEPPLKAMKM526 IRDNLPPRLK536 NLHKVSPSLK546 GFLDRLLVRD 556 PAQRATAAEL566 LKHPFLAKAG576 PPASIVPLMR586 QNR
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:327 or .A:328 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:348 or .A:350 or .A:366 or .A:379 or .A:395 or .A:396 or .A:397 or .A:398 or .A:402 or .A:440 or .A:444 or .A:447 or .A:457 or .A:458 or .A:459 or .A:460 or .A:461; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE327
4.437
GLY328
4.159
GLU329
3.490
GLY330
3.174
SER331
2.987
THR332
2.610
GLY333
4.236
VAL335
3.452
ALA348
3.678
LYS350
3.066
GLU366
3.256
VAL379
4.593
MET395
3.426
|
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| PDB ID: 4FIG Catalytic domain of human PAK4 | ||||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | No | [1] |
| PDB Sequence |
RVSHEQFRAA
307 LQLVVDPGDP317 RSYLDNFIKI327 GEGSTGIVCI337 ATVRSSGKLV347 AVKKMDLRKQ 357 QRRELLFNEV367 VIMRDYQHEN377 VVEMYNSYLV387 GDELWVVMEF397 LEGGALTDIV 407 THTRMNEEQI417 AAVCLAVLQA427 LSVLHAQGVI437 HRDIKSDSIL447 LTHDGRVKLS 457 DFGFCAQVSK467 EVPRRKLVGT478 PYWMAPELIS488 RLPYGPEVDI498 WSLGIMVIEM 508 VDGEPPYFNE518 PPLKAMKMIR528 DNLPPRLKNL538 HKVSPSLKGF548 LDRLLVRDPA 558 QRATAAELLK568 HPFLAKAGPP578 ASIVPLMRQN588 RT
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:327 or .A:328 or .A:329 or .A:330 or .A:331 or .A:332 or .A:333 or .A:335 or .A:348 or .A:350 or .A:366 or .A:379 or .A:395 or .A:396 or .A:397 or .A:398 or .A:402 or .A:440 or .A:444 or .A:447 or .A:457 or .A:458 or .A:459 or .A:460 or .A:461; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE327
4.241
GLY328
4.577
GLU329
3.394
GLY330
3.241
SER331
2.962
THR332
2.644
GLY333
4.472
VAL335
3.631
ALA348
3.818
LYS350
2.796
GLU366
2.957
VAL379
4.324
MET395
3.729
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Type II p21-activated kinases (PAKs) are regulated by an autoinhibitory pseudosubstrate. Proc Natl Acad Sci U S A. 2012 Oct 2;109(40):16107-12. | ||||
| REF 2 | Identification of a major determinant for serine-threonine kinase phosphoacceptor specificity. Mol Cell. 2014 Jan 9;53(1):140-7. | ||||
| REF 3 | CDC42 binds PAK4 via an extended GTPase-effector interface. Proc Natl Acad Sci U S A. 2018 Jan 16;115(3):531-536. | ||||
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