Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T37961 | Target Info | |||
| Target Name | PAK-1 protein kinase (PAK1) | ||||
| Synonyms | p65-PAK; p21-activated kinase 1; Serine/threonine-protein kinase PAK 1; PAK-1; Alpha-PAK | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PAK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Structure of phosphorylated PAK1 kinase domain in complex with ATP | PDB:3Q53 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [1] |
| PDB Sequence |
DEEILEKLRS
259 IVSVGDPKKK269 YTRFEKIGQG279 ASGTVYTAMD289 VATGQEVAIR299 QMNLQQQPKK 309 ELIINEILVM319 RENKNPNIVN329 YLDSYLVGDE339 LWVVMEYLAG349 GSLTDVVTET 359 CMDEGQIAAV369 CRECLQALEF379 LHSNQVIHRD389 IKSDNILLGM399 DGSVKLTDFG 409 FCAQITPEQS419 KRSMVGTPYW430 MAPEVVTRKA440 YGPKVDIWSL450 GIMAIEMIEG 460 EPPYLNENPL470 RALYLIATNG480 TPELQNPEKL490 SAIFRDFLNR500 CLEMDVEKRG 510 SAKELIQHQF520 LKIAKPLSSL530 TPLIAAAKEA540 T
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| Ligand Name: PF-3758309 | Ligand Info | |||||
| Structure Description | Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | PDB:4O0R | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 KQMNLQQQPK 308 KELIINEILV318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE 358 TCMDEGQIAA368 VCRECLQALE378 FLHSNQVIHR388 NIKSDNILLG398 MDGSVKLTDF 408 GFCAQITPEQ418 SKRSEMVGTP428 YWMAPEVVTR438 KAYGPKVDIW448 SLGIMAIEMI 458 EGEPPYLNEN468 PLRALYLIAT478 NGTPELQNPE488 KLSAIFRDFL498 NRCLEMDVEK 508 RGSAKELLQH518 QFLKIAKPLS528 SLTPLIAAAK538 EAT
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ILE276
3.167
GLY277
3.961
GLN278
4.567
GLY279
3.634
SER281
3.723
GLY282
3.261
THR283
4.243
VAL284
3.749
ALA297
3.190
LYS299
3.548
VAL328
3.976
MET344
3.815
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Structure of unphosphorylated PAK1 kinase domain | PDB:3Q4Z | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [1] |
| PDB Sequence |
EEILEKLRII
260 VSVGDPKFEK275 IGQGASGTVY285 TAMDQEVAIR299 QMNLKELIIN314 EILVMRENKN 324 PNIVNYLDSY334 LVGDELWVVM344 EYLAGGSLTD354 VVTETCMDEG364 QIAAVCRECL 374 QALEFLHSNQ384 VIHRNIKSDN394 ILLGMDGSVK404 LTDFGFCAQI414 TPEQSKRSTM 424 VGTPYWMAPE434 VVTRKAYGPK444 VDIWSLGIMA454 IEMIEGEPPY464 LNENPLRALY 474 LIATNGTPEL484 QNPEKLSAIF494 RDFLNRCLEM504 DVEKRGSAKE514 LIQHQFLKIA 524 KPLSSLTPLI534 AAAKEATKNN544 HL
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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:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:351 or .A:391 or .A:393 or .A:394 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE276
2.526
GLY277
3.948
GLN278
4.300
GLY279
3.050
ALA280
3.318
SER281
3.988
GLY282
4.547
VAL284
3.369
ALA297
3.748
ARG299
2.900
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 kinase domain with ruthenium complex lambda-FL172 | PDB:3FXZ | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [3] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 RQMNLQQQPK 308 KELIINEILV318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE 358 TCMDEGQIAA368 VCRECLQALE378 FLHSNQVIHR388 DIKSDNILLG398 MDGSVKLTDF 408 GFCAQITPEQ418 SKRSMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE 459 GEPPYLNENP469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR 509 GSAKELLQHQ519 FLKIAKPLSS529 LTPLIAAAKE539 AT
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:388 or .A:421 or .A:422 or .A:424 or .A:425 or .A:435 or .A:441; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-[2-Chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor | PDB:4EQC | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [4] |
| PDB Sequence |
DPFTSDEEIL
254 EKLRSIVSVG264 DPKKKYTRFE274 KIGQGASGTV284 YTAMDVATGQ294 EVAIRQMNLQ 304 QQPKKELIIN314 EILVMRENKN324 PNIVNYLDSY334 LVGDELWVVM344 EYLAGGSLTD 354 VVTETCMDEG364 QIAAVCRECL374 QALEFLHSNQ384 VIHRDIKSDN394 ILLGMDGSVK 404 LTDFGFCAQI414 TPEQSKRSMV425 GTPYWMAPEV435 VTRKAYGPKV445 DIWSLGIMAI 455 EMIEGEPPYL465 NENPLRALYL475 IATNGTPELQ485 NPEKLSAIFR495 DFLNRCLEMD 505 VEKRGSAKEL515 LQHQFLKIAK525 PLSSLTPLIA535 AAKEAT
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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 .XR1 or .XR12 or .XR13 or :3XR1;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:298 or .A:299 or .A:301 or .A:312 or .A:315 or .A:316 or .A:319 or .A:328 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:351 or .A:354 or .A:396 or .A:406 or .A:407 or .A:541; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE276
4.371
VAL284
3.726
ALA297
3.563
ILE298
3.763
ARG299
2.912
MET301
4.829
ILE312
4.706
GLU315
3.212
ILE316
3.570
MET319
3.770
VAL328
4.145
VAL342
3.652
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| Ligand Name: N~2~-[(7-Chloro-1h-Benzimidazol-6-Yl)methyl]-N~4~-(5-Cyclopropyl-1h-Pyrazol-3-Yl)pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Crystal structure of P21-activated kinase 1 in complex with an inhibitor compound 29 | PDB:4ZY6 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [5] |
| PDB Sequence |
EEILEKLRSI
260 VSVGDPKKKY270 TRFEKIGQGA280 SGTVYTAMDV290 ATGQEVAIKQ300 PKKELIINEI 316 LVMRENKNPN326 IVNYLDSYLV336 ELWVVMEYLA348 GGSLTDVVTE358 TCMDEGQIAA 368 VCRECLQALE378 FLHSNQVIHR388 NIKSDNILLG398 MDGSVKLTDF408 GFCAQITPEQ 418 SKRSTMVGTP428 YWMAPEVVTR438 KAYGPKVDIW448 SLGIMAIEMI458 EGEPPYLNEN 468 PLRALYLIAT478 NGTPELQNPE488 KLSAIFRDFL498 NRCLEMDVEK508 RGSAKELLQH 518 QFLKIAKPLS528 SLTPLIAAAK538 EATK
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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 .4T6 or .4T62 or .4T63 or :34T6;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:351 or .A:393 or .A:394 or .A:396 or .A:406 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~4~-(5-Cyclopropyl-1h-Pyrazol-3-Yl)-N~2~-[(1s)-1-(1h-Pyrrolo[3,2-B]pyridin-5-Yl)ethyl]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | P21-activated kinase 1 in complex with a 4-azaindole inhibitor | PDB:6B16 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [6] |
| PDB Sequence |
EEILEKLRSI
260 VSVGDPKKKY270 TRFEKIGQGA280 SGTVYTAMDV290 ATGQEVAIKQ300 QPKKELIINE 315 ILVMRENKNP325 NIVNYLDSYL335 DELWVVMEYL347 AGGSLTDVVT357 ETCMDEGQIA 367 AVCRECLQAL377 EFLHSNQVIH387 RNIKSDNILL397 GMDGSVKLTD407 FGFCAQITPE 417 QSKRSTMVGT427 PYWMAPEVVT437 RKAYGPKVDI447 WSLGIMAIEM457 IEGEPPYLNE 467 NPLRALYLIA477 TNGTPELQNP487 EKLSAIFRDF497 LNRCLEMDVE507 KRGSAKELLQ 517 HQFLKIAKPL527 SSLTPLIAAA537 KEATK
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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 .C7Y or .C7Y2 or .C7Y3 or :3C7Y;style chemicals stick;color identity;select .A:276 or .A:277 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:351 or .A:393 or .A:394 or .A:396 or .A:406 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~2~-[(Trans-4-Aminocyclohexyl)methyl]-N~4~-(3-Cyclopropyl-1h-Pyrazol-5-Yl)pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of p21-activated kinase 1 in complex with an inhibitor compound 17 | PDB:4ZY5 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [5] |
| PDB Sequence |
EEILEKLRSI
260 VSVGDPKKKY270 TRFKIGQGAS281 GTVYTAMDVA291 TGQEVAIKQQ306 PKKELIINEI 316 LVMRENKNPN326 IVNYLDSYLE339 LWVVMEYLAG349 GSLTDVVTET359 CMDEGQIAAV 369 CRECLQALEF379 LHSNQVIHRN389 IKSDNILLGM399 DGSVKLTDFG409 FCAQITPEQS 419 KRSTMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE459 GEPPYLNENP 469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR509 GSAKELLQHQ 519 FLKIAKPLSS529 LTPLIAAAKE539 ATK
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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 .4T5 or .4T52 or .4T53 or :34T5;style chemicals stick;color identity;select .A:276 or .A:277 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:350 or .A:351 or .A:393 or .A:394 or .A:396 or .A:406 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(7-Oxo-7h-thiazolo[5,4-e]indol-8-ylmethyl)-amino]-n-pyridin-2-yl-benzenesulfonamide | Ligand Info | |||||
| Structure Description | The crystal structure of PAK1 with the inhibitor GW8510 | PDB:7VTO | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [7] |
| PDB Sequence |
LRSIVKIGQG
279 ASGTVYTAMD289 VATGQEVAIK299 QPKKELIINE315 ILVMRENKNP325 NIVNYLDSYL 340 WVVMEYLAGG350 SLTDVVTETC360 MDEGQIAAVC370 RECLQALEFL380 HSNQVIHRNI 390 KSDNILLGMD400 GSVKLTDFGF410 CAQITPEQSK420 RSMVGTPYWM431 APEVVTRKAY 441 GPKVDIWSLG451 IMAIEMIEGE461 PPYLNENPLR471 ALYLIATNGT481 PELQNPEKLS 491 AIFRDFLNRC501 LEMDVEKRGS511 AKELLQHQFL521 KIAKPLSSLT531 PLIAAAKEAT 541 K
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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 .107 or .1072 or .1073 or :3107;style chemicals stick;color identity;select .A:275 or .A:276 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:396 or .A:406 or .A:538; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-Aminopiperidin-1-Yl)-N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)thieno[3,2-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of P21 activated kinase 1 in complex with an inhibitor compound 4 | PDB:4ZY4 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [5] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 KQQPKKELII 313 NEILVMRENK323 NPNIVNYLDS333 YLVGDELWVV343 MEYLAGGSLT353 DVVTETCMDE 363 GQIAAVCREC373 LQALEFLHSN383 QVIHRNIKSD393 NILLGMDGSV403 KLTDFGFCAQ 413 ITPEQSKRST423 MVGTPYWMAP433 EVVTRKAYGP443 KVDIWSLGIM453 AIEMIEGEPP 463 YLNENPLRAL473 YLIATNGTPE483 LQNPEKLSAI493 FRDFLNRCLE503 MDVEKRGSAK 513 ELLQHQFLKI523 AKPLSSLTPL533 IAAAKEAT
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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 .4T3 or .4T32 or .4T33 or :34T3;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:349 or .A:350 or .A:351 or .A:393 or .A:394 or .A:396 or .A:406 or .A:538; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-(3-Aminopropyl)-6-[2-Chloro-4-(3-Methyl-2-Oxopyrazin-1(2h)-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of P21-activated kinase 1 (PAK1) in complex with compound 9 | PDB:5IME | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [8] |
| PDB Sequence |
EEILEKLRSI
260 VSVGDPKKIG277 QGASGTVYTA287 MDQEVAIKQM301 NLKELIINEI316 LVMRENKNPN 326 IVNYLDSYLV336 GDELWVVMEY346 LAGGSLTDVV356 TETCMDEGQI366 AAVCRECLQA 376 LEFLHSNQVI386 HRNIKSDNIL396 LGMDGSVKLT406 DFGFCAQITP416 EQSKRSEMVG 426 TPYWMAPEVV436 TRKAYGPKVD446 IWSLGIMAIE456 MIEGEPPYLN466 ENPLRALYLI 476 ATNGTPELQN486 PEKLSAIFRD496 FLNRCLEMDV506 EKRGSAKELL516 QHQFLKIAKP 526 LSSLTPLIAA536 AKEATKNNHG546
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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 .6BZ or .6BZ2 or .6BZ3 or :36BZ;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:298 or .A:299 or .A:301 or .A:312 or .A:315 or .A:316 or .A:319 or .A:328 or .A:330 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:393 or .A:396 or .A:406 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE276
4.692
VAL284
3.703
ALA297
3.376
ILE298
3.868
LYS299
3.020
MET301
3.752
ILE312
4.094
GLU315
3.043
ILE316
3.477
MET319
3.896
VAL328
4.098
TYR330
4.791
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| Ligand Name: 1-({1-(2-Aminopyrimidin-4-Yl)-2-[(2-Methoxyethyl)amino]-1h-Benzimidazol-6-Yl}ethynyl)cyclohexanol | Ligand Info | |||||
| Structure Description | Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | PDB:4O0T | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
EEILEKLRSI
260 VSVGDPKKKY270 TRFEKIGQGA280 SGTVYTAMDV290 ATGQEVAIKQ300 MNLQQQPKKE 310 LIINEILVMR320 ENKNPNIVNY330 LDSYLVGDEL340 WVVMEYLAGG350 SLTDVVTETC 360 MDEGQIAAVC370 RECLQALEFL380 HSNQVIHRNI390 KSDNILLGMD400 GSVKLTDFGF 410 CAQITPEQSK420 RSEMVGTPYW430 MAPEVVTRKA440 YGPKVDIWSL450 GIMAIEMIEG 460 EPPYLNENPL470 RALYLIATNG480 TPELQNPEKL490 SAIFRDFLNR500 CLEMDVEKRG 510 SAKELLQHQF520 LKIAKPLSSL530 TPLIAAAKEA540 TK
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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 .2OL or .2OL2 or .2OL3 or :32OL;style chemicals stick;color identity;select .A:276 or .A:277 or .A:281 or .A:284 or .A:297 or .A:299 or .A:315 or .A:319 or .A:328 or .A:329 or .A:330 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:351 or .A:393 or .A:396 or .A:406 or .A:407 or .A:408 or .A:409; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE276
3.342
GLY277
4.269
SER281
4.295
VAL284
3.351
ALA297
3.725
LYS299
3.580
GLU315
2.747
MET319
3.615
VAL328
3.545
ASN329
4.800
TYR330
3.993
VAL342
3.944
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| Ligand Name: 2-Chloro-5-Ethyl-8-Fluoro-11-(4-Methylpiperazin-1-Yl)-Dibenzodiazepine | Ligand Info | |||||
| Structure Description | PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine | PDB:4ZJI | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [9] |
| PDB Sequence |
LEKLRSIVSV
263 GDPKKKYTRF273 EKIGQGASGT283 VYTAMDVATG293 QEVAIKQMNL303 KELIINEILV 318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE358 TCMDEGQIAA 368 VCRECLQALE378 FLHSNQVIHR388 DIKSDNILLG398 MDGSVKLTDF408 GFCAQITPTM 424 VGTPYWMAPE434 VVTRKAYGPK444 VDIWSLGIMA454 IEMIEGEPPY464 LNENPLRALY 474 LIATNGTPEL484 QNPEKLSAIF494 RDFLNRCLEM504 DVEKRGSAKE514 LLQHQFLKIA 524 KPLSSLTPLI534 AAAKEATK
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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 .4OQ or .4OQ2 or .4OQ3 or :34OQ;style chemicals stick;color identity;select .A:315 or .A:318 or .A:319 or .A:322 or .A:327 or .A:328 or .A:329 or .A:330 or .A:344 or .A:379 or .A:380 or .A:383 or .A:385 or .A:387 or .A:405 or .A:406 or .A:407 or .A:412 or .A:413 or .A:414; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU315
2.673
VAL318
3.572
MET319
3.352
ASN322
3.429
ILE327
3.286
VAL328
3.282
ASN329
4.373
TYR330
3.859
MET344
3.826
PHE379
3.653
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| Ligand Name: (S)-N-(Tert-Butyl)-3-((2-Chloro-5-Ethyl-8-Fluoro-Dibenzodiazepin-11-Yl)amino)pyrrolidine-1-Carboxamide | Ligand Info | |||||
| Structure Description | PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide | PDB:4ZJJ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 KQMNLQKELI 312 INEILVMREN322 KNPNIVNYLD332 SYLVGDELWV342 VMEYLAGGSL352 TDVVTETCMD 362 EGQIAAVCRE372 CLQALEFLHS382 NQVIHRDIKS392 DNILLGMDGS402 VKLTDFGFCA 412 QITTMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE459 GEPPYLNENP 469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR509 GSAKELLQHQ 519 FLKIAKPLSS529 LTPLIAAAKE539
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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 .4OR or .4OR2 or .4OR3 or :34OR;style chemicals stick;color identity;select .A:299 or .A:301 or .A:312 or .A:315 or .A:316 or .A:318 or .A:319 or .A:322 or .A:327 or .A:328 or .A:329 or .A:330 or .A:340 or .A:342 or .A:344 or .A:379 or .A:380 or .A:383 or .A:385 or .A:387 or .A:405 or .A:406 or .A:407 or .A:412 or .A:413 or .A:414; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS299
4.712
MET301
3.191
ILE312
3.805
GLU315
3.033
ILE316
3.907
VAL318
3.492
MET319
3.406
ASN322
3.434
ILE327
3.349
VAL328
3.244
ASN329
4.428
TYR330
3.921
LEU340
4.144
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|||||
| Ligand Name: Octahedral RU-pyridocarbazole | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 kinase domain with ruthenium complex lambda-FL172 | PDB:3FXZ | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [3] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 RQMNLQQQPK 308 KELIINEILV318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE 358 TCMDEGQIAA368 VCRECLQALE378 FLHSNQVIHR388 DIKSDNILLG398 MDGSVKLTDF 408 GFCAQITPEQ418 SKRSMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE 459 GEPPYLNENP469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR 509 GSAKELLQHQ519 FLKIAKPLSS529 LTPLIAAAKE539 AT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLL or .FLL2 or .FLL3 or :3FLL;style chemicals stick;color identity;select .A:276 or .A:277 or .A:278 or .A:279 or .A:281 or .A:282 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:349 or .A:350 or .A:393 or .A:394 or .A:396 or .A:406; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE276
3.158
GLY277
3.345
GLN278
3.563
GLY279
4.159
SER281
4.328
GLY282
4.398
VAL284
3.655
ALA297
3.482
ARG299
3.346
VAL328
3.827
MET344
3.237
|
|||||
| Ligand Name: 8-[(Trans-4-Aminocyclohexyl)methyl]-6-[2-Chloro-4-(6-Methylpyrazin-2-Yl)phenyl]-2-(Ethylamino)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 in complex with an inhibitor compound 5 | PDB:5DEW | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [10] |
| PDB Sequence |
DEEILEKLRS
259 IVSVGDPKKK269 YTRFEKIGQG279 ASGTVYTAMD289 VATGQEVAIK299 QMNLQQQPKK 309 ELIINEILVM319 RENKNPNIVN329 YLDSYLVGDE339 LWVVMEYLAG349 GSLTDVVTET 359 CMDEGQIAAV369 CRECLQALEF379 LHSNQVIHRN389 IKSDNILLGM399 DGSVKLTDFG 409 FCAQITPEQS419 KRSEMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE 459 GEPPYLNENP469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR 509 GSAKELLQHQ519 FLKIAKPLSS529 LTPLIAAAKE539 ATKNN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .59N or .59N2 or .59N3 or :359N;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:298 or .A:299 or .A:301 or .A:312 or .A:315 or .A:316 or .A:319 or .A:328 or .A:340 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:350 or .A:351 or .A:393 or .A:394 or .A:396 or .A:406; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE276
4.772
VAL284
3.998
ALA297
3.742
ILE298
3.910
LYS299
3.407
MET301
3.782
ILE312
4.250
GLU315
3.260
ILE316
3.709
MET319
4.334
VAL328
4.099
LEU340
4.493
|
|||||
| Ligand Name: (5s,6r,7r,9r)-12-Hydroxy-6-Methoxy-5-Methyl-7-(Methylamino)-6,7,8,9-Tetrahydro-5h,14h-5,9-Epoxy-4b,9a,15-Triazadibenzo[b,H]cyclonona[1,2,3,4-Jkl]cyclopenta[e]-As-Indacen-14-One | Ligand Info | |||||
| Structure Description | PAK1 complex with ST2001 | PDB:2HY8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [11] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 RQMNLQQQPK 308 KELIINEILV318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE 358 TCMDEGQIAA368 VCRECLQALE378 FLHSNQVIHR388 DIKSDNILLG398 MDGSVKLTDF 408 GFCAQITPEQ418 SKRSEMVGTP428 YWMAPEVVTR438 KAYGPKVDIW448 SLGIMAIEMI 458 EGEPPYLNEN468 PLRALYLIAT478 NGTPELQNPE488 KLSAIFRDFL498 NRCLDMDVEK 508 RGSAKELLQH518 QFLKIAKPLS528 SLTPLIAAAK538 EAT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1ST or .1ST2 or .1ST3 or :31ST;style chemicals stick;color identity;select .1:276 or .1:277 or .1:278 or .1:279 or .1:281 or .1:284 or .1:297 or .1:299 or .1:315 or .1:328 or .1:344 or .1:345 or .1:346 or .1:347 or .1:348 or .1:349 or .1:350 or .1:351 or .1:393 or .1:394 or .1:396 or .1:406 or .1:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE276
3.622
GLY277
3.676
GLN278
3.855
GLY279
4.384
SER281
4.171
VAL284
3.773
ALA297
3.496
ARG299
3.128
GLU315
4.217
VAL328
3.538
MET344
3.739
GLU345
2.787
|
|||||
| Ligand Name: [1,3-Dioxo-6-(Pyridin-2-Yl-Kappan)-2,3-Dihydro-1h-Isoindol-5-Yl-Kappac~5~][(Thioxomethylidene)azanido-Kappan](1,4,7-Trithionane-Kappa~3~s~1~,S~4~,S~7~)ruthenium | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 kinase domain with the ruthenium phthalimide complex | PDB:4DAW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [12] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 RQMNLQQQPK 308 KELIINEILV318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE 358 TCMDEGQIAA368 VCRECLQALE378 FLHSNQVIHR388 DIKSDNILLG398 MDGSVKLTDF 408 GFCAQITPEQ418 SKRSMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE 459 GEPPYLNENP469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR 509 GSAKELLQHQ519 FLKIAKPLSS529 LTPLIAAAKE539 ATK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0H2 or .0H22 or .0H23 or :30H2;style chemicals stick;color identity;select .A:276 or .A:277 or .A:281 or .A:282 or .A:283 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:393 or .A:394 or .A:396 or .A:406 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-[(Trans-5-Amino-1,3-Dioxan-2-Yl)methyl]-6-[2-Chloro-4-(6-Methylpyridin-2-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 in complex with an inhibitor compound G-5555 | PDB:5DEY | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [13] |
| PDB Sequence |
DEEILEKLRS
259 IVSVGDPKKK269 YTRFEKIGQG279 ASGTVYTAMD289 VATGQEVAIK299 QMNLQQQPKK 309 ELIINEILVM319 RENKNPNIVN329 YLDSYLVGDE339 LWVVMEYLAG349 GSLTDVVTET 359 CMDEGQIAAV369 CRECLQALEF379 LHSNQVIHRN389 IKSDNILLGM399 DGSVKLTDFG 409 FCAQITPEQS419 KRSEMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE 459 GEPPYLNENP469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR 509 GSAKELLQHQ519 FLKIAKPLSS529 LTPLIAAAKE539 ATKNN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .59T or .59T2 or .59T3 or :359T;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:298 or .A:299 or .A:301 or .A:312 or .A:315 or .A:316 or .A:319 or .A:328 or .A:330 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:393 or .A:394 or .A:396 or .A:406 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE276
4.476
VAL284
3.771
ALA297
3.717
ILE298
3.951
LYS299
3.524
MET301
3.648
ILE312
4.572
GLU315
3.445
ILE316
3.760
MET319
3.816
VAL328
4.310
TYR330
4.782
|
|||||
| Ligand Name: 6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 | PDB:5DFP | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [13] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 RQMNLQQQPK 308 KELIINEILV318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE 358 TCMDEGQIAA368 VCRECLQALE378 FLHSNQVIHR388 DIKSDNILLG398 MDGSVKLTDF 408 GFCAQITPEQ418 SKRSMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE 459 GEPPYLNENP469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR 509 GSAKELLQHQ519 FLKIAKPLSS529 LTPLIAAAKE539 AT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .59U or .59U2 or .59U3 or :359U;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:298 or .A:299 or .A:301 or .A:312 or .A:315 or .A:316 or .A:319 or .A:328 or .A:330 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:351 or .A:354 or .A:396 or .A:406 or .A:407 or .A:541; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE276
3.979
VAL284
3.654
ALA297
3.749
ILE298
3.883
ARG299
2.868
MET301
3.685
ILE312
3.976
GLU315
3.348
ILE316
3.678
MET319
3.627
VAL328
4.371
TYR330
4.987
VAL342
3.806
|
|||||
| Ligand Name: Ruthenium Pyridocarbazole | Ligand Info | |||||
| Structure Description | Crystal structure of PAK1 kinase domain with ruthenium complex DW1 | PDB:3FY0 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [3] |
| PDB Sequence |
SDEEILEKLR
258 SIVSVGDPKK268 KYTRFEKIGQ278 GASGTVYTAM288 DVATGQEVAI298 RQMNLQQQPK 308 KELIINEILV318 MRENKNPNIV328 NYLDSYLVGD338 ELWVVMEYLA348 GGSLTDVVTE 358 TCMDEGQIAA368 VCRECLQALE378 FLHSNQVIHR388 DIKSDNILLG398 MDGSVKLTDF 408 GFCAQITPEQ418 SKRSMVGTPY429 WMAPEVVTRK439 AYGPKVDIWS449 LGIMAIEMIE 459 GEPPYLNENP469 LRALYLIATN479 GTPELQNPEK489 LSAIFRDFLN499 RCLEMDVEKR 509 GSAKELLQHQ519 FLKIAKPLSS529 LTPLIAAAKE539 AT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DW1 or .DW12 or .DW13 or :3DW1;style chemicals stick;color identity;select .A:276 or .A:277 or .A:284 or .A:297 or .A:299 or .A:328 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:349 or .A:350 or .A:396 or .A:406; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [2-Chloro-5-(Hydroxymethyl)phenyl]{5-[1-(Piperidin-4-Yl)-1h-Pyrazol-4-Yl]-1h-Pyrrolo[2,3-B]pyridin-3-Yl}methanone | Ligand Info | |||||
| Structure Description | Crystal structure of the kinase domain of human PAK1 in complex with compound 15 | PDB:4P90 | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | Yes | [14] |
| PDB Sequence |
DEEILEKLRS
259 IVSVGDPKKK269 YTRFEKIGQG279 ASGTVYTAME295 VAIKQMKELI312 INEILVMREN 322 KNPNIVNYLD332 SYLELWVVME345 YLAGGSLTDV355 VTETCMDEGQ365 IAAVCRECLQ 375 ALEFLHSNQV385 IHRNIKSDNI395 LLGMDGSVKL405 TDFGFCAQIK420 RSEMVGTPYW 430 MAPEVVTRKA440 YGPKVDIWSL450 GIMAIEMIEG460 EPPYLNENPL470 RALYLIATNG 480 TPELQNPEKL490 SAIFRDFLNR500 CLDMDVEKRG510 SAKELLQHQF520 LKIAKPLSSL 530 TPLIAAAKEA540 TK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2K0 or .2K02 or .2K03 or :32K0;style chemicals stick;color identity;select .A:276 or .A:284 or .A:297 or .A:298 or .A:299 or .A:315 or .A:328 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:354 or .A:396 or .A:406 or .A:407 or .A:408; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,8-Difluoro-11-(4-Methylpiperazin-1-Yl)-5h-Dibenzo[b,E][1,4]diazepine | Ligand Info | |||||
| Structure Description | Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1 | PDB:4ZLO | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [9] |
| PDB Sequence |
DEEILEKLRS
259 IVSVGDPKKK269 YTRFEKIGQS281 GTVYTAMDVA291 TGQEVAIKQM301 NKKELIINEI 316 LVMRENKNPN326 IVNYLDSYLV336 GDELWVVMEY346 LAGGSLTDVV356 TETCMDEGQI 366 AAVCRECLQA376 LEFLHSNQVI386 HRDIKSDNIL396 LGMDGSVKLT406 DFGSKRSMVG 426 TPYWMAPEVV436 TRKAYGPKVD446 IWSLGIMAIE456 MIEGEPPYLN466 ENPLRALYLI 476 ATNGTPELQN486 PEKLSAIFRD496 FLNRCLEMDV506 EKRGSAKELL516 QHQFLKIAKP 526 LSSLTPLIAA536 AKEATKN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4PV or .4PV2 or .4PV3 or :34PV;style chemicals stick;color identity;select .A:315 or .A:318 or .A:319 or .A:322 or .A:327 or .A:328 or .A:379 or .A:380 or .A:383 or .A:385 or .A:387 or .A:405 or .A:406 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone | Ligand Info | |||||
| Structure Description | Pak1 in complex with 7-azaindole inhibitor | PDB:5KBR | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | Yes | [15] |
| PDB Sequence |
EKLRSIVSVG
264 DPKKKYTRFE274 KIGQGASGTV284 YTAEVAIKQE310 LIINEILVMR320 ENKNPNIVNY 330 LDSYWVVMEY346 LAGGSLTDVV356 TETCMDEGQI366 AAVCRECLQA376 LEFLHSNQVI 386 HRNIKSDNIL396 LGMDGSVKLT406 DFGFCAKRSE423 MVGTPYWMAP433 EVVTRKAYGP 443 KVDIWSLGIM453 AIEMIEGEPP463 YLNENPLRAL473 YLIATNGTPE483 LQNPEKLSAI 493 FRDFLNRCLD503 MDVEKRGSAK513 ELLQHQFLKI523 AKPLSSLTPL533 IAAAKEATK |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IPW or .IPW2 or .IPW3 or :3IPW;style chemicals stick;color identity;select .A:276 or .A:277 or .A:284 or .A:297 or .A:298 or .A:299 or .A:315 or .A:319 or .A:328 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:350 or .A:396 or .A:406 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [4-Methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | Ligand Info | |||||
| Structure Description | Pak1 in complex with bis-anilino pyrimidine inhibitor | PDB:5KBQ | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [15] |
| PDB Sequence |
LEKLRSIVSV
263 GDPKKKYTRF273 EKIGQGASGT283 VYTAMDVATG293 QEVAIKQMNL303 QQQPKKELII 313 NEILVMRENK323 NPNIVNYLDS333 YLVGDELWVV343 MEYLAGGSLT353 DVVTETCMDE 363 GQIAAVCREC373 LQALEFLHSN383 QVIHRNIKSD393 NILLGMDGSV403 KLTDFGFCAQ 413 ITPEQSKRSE423 MVGTPYWMAP433 EVVTRKAYGP443 KVDIWSLGIM453 AIEMIEGEPP 463 YLNENPLRAL473 YLIATNGTPE483 LQNPEKLSAI493 FRDFLNRCLD503 MDVEKRGSAK 513 ELLQHQFLKI523 AKPLSSLTPL533 IAAAKEATK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IPV or .IPV2 or .IPV3 or :3IPV;style chemicals stick;color identity;select .A:276 or .A:277 or .A:278 or .A:284 or .A:297 or .A:298 or .A:299 or .A:315 or .A:319 or .A:328 or .A:342 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:349 or .A:350 or .A:396 or .A:406 or .A:407 or .A:538; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE276
3.509
GLY277
3.674
GLN278
3.445
VAL284
3.720
ALA297
3.387
ILE298
3.794
LYS299
3.555
GLU315
2.885
MET319
4.455
VAL328
3.902
VAL342
3.679
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insights into the autoactivation mechanism of p21-activated protein kinase. Structure. 2011 Dec 7;19(12):1752-61. | ||||
| REF 2 | Back pocket flexibility provides group II p21-activated kinase (PAK) selectivity for type I 1/2 kinase inhibitors. J Med Chem. 2014 Feb 13;57(3):1033-45. | ||||
| REF 3 | Targeting large kinase active site with rigid, bulky octahedral ruthenium complexes. J Am Chem Soc. 2008 Nov 26;130(47):15764-5. | ||||
| REF 4 | FRAX597, a small molecule inhibitor of the p21-activated kinases, inhibits tumorigenesis of neurofibromatosis type 2 (NF2)-associated Schwannomas. J Biol Chem. 2013 Oct 4;288(40):29105-14. | ||||
| REF 5 | Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors. J Med Chem. 2015 Jun 25;58(12):5121-36. | ||||
| REF 6 | Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors. Bioorg Med Chem Lett. 2016 Aug 1;26(15):3518-24. | ||||
| REF 7 | The crystal structure of PAK1 with the inhibitor GW8510 | ||||
| REF 8 | Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window. J Med Chem. 2016 Jun 9;59(11):5520-41. | ||||
| REF 9 | Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. ACS Med Chem Lett. 2015 May 22;6(7):776-81. | ||||
| REF 10 | Design of Selective PAK1 Inhibitor G-5555: Improving Proper-ties by Employing an Unorthodox Low-pKa Polar Moiety | ||||
| REF 11 | Crystal Structure of the Complex Between Human Pak1-kinase and 3-Hydroxystaurosporine | ||||
| REF 12 | The art of filling protein pockets efficiently with octahedral metal complexes. Angew Chem Int Ed Engl. 2012 May 21;51(21):5244-6. | ||||
| REF 13 | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety. ACS Med Chem Lett. 2015 Oct 31;6(12):1241-6. | ||||
| REF 14 | Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity.. doi:10.1039/C4MD00280F. | ||||
| REF 15 | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett. 2016 Sep 14;7(12):1118-1123. | ||||
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