Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T55398 | Target Info | |||
| Target Name | Renal carcinoma antigen NY-REN-64 (IRAK-4) | ||||
| Synonyms | Interleukin-1 receptor-associated kinase 4; IRAK-4 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | IRAK4 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | L-serine-O-phosphate | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 | ||||
| InChIKey | BZQFBWGGLXLEPQ-REOHCLBHSA-N | ||||
| PubChem Compound ID | 68841 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 8DKS IRAK4 IN COMPLEX WITH COMPOUND #3 | ||||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [1] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISVGGNKMGE194 GGFGVVYKGY204 VNNTTVAVKK214 LATTEELKQQ 229 FDQEIKVMAK239 CQHENLVELL249 GFSSDGDDLC259 LVYVYMPNGS269 LLDRLSCLDG 279 TPPLSWHMRC289 KIAQGAANGI299 NFLHENHHIH309 RDIKSANILL319 DEAFTAKISD 329 FGLARASVMR347 IVGTTAYMAP357 EALRGEITPK367 SDIYSFGVVL377 LEIITGLPAV 387 DEHREPQLLL397 DIKEEIEDEE407 KTIEDYIDKK417 MNDADSTSVE427 AMYSVASQCL 437 HEKKNKRPDI447 KKVQQLLQEM457 TA
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| PDB ID: 5UIT Crystal structure of IRAK4 in complex with compound 14 | ||||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [2] |
| PDB Sequence |
DTRFHSFSFY
171 ELKNVTNNFD181 ERPISVGGNK191 MGEGGFGVVY201 KGYVNNTTVA211 VKKLTTEELK 227 QQFDQEIKVM237 AKCQHENLVE247 LLGFSSDGDD257 LCLVYVYMPN267 GSLLDRLSCL 277 DGTPPLSWHM287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI 327 SDFGLARAST342 VMRIVGTTAY354 MAPEALRGEI364 TPKSDIYSFG374 VVLLEIITGL 384 PAVDEHREPQ394 LLLDIKEEIE404 DEEKTIEDYI414 DKKMNDADST424 SVEAMYSVAS 434 QCLHEKKNKR444 PDIKKVQQLL454 QEMT
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| PDB ID: 5UIU Crystal structure of IRAK4 in complex with compound 30 | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [2] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISVGGNKMGE194 GGFGVVYKGY204 VNNTTVAVKK214 LAAMVDITTE 224 ELKQQFDQEI234 KVMAKCQHEN244 LVELLGFSSD254 GDDLCLVYVY264 MPNGSLLDRL 274 SCLDGTPPLS284 WHMRCKIAQG294 AANGINFLHE304 NHHIHRDIKS314 ANILLDEAFT 324 AKISDFGLAR334 ASVMRIVGTT352 AYMAPEALRG362 EITPKSDIYS372 FGVVLLEIIT 382 GLPAVDEHRE392 PQLLLDIKEE402 IEDEEKTIED412 YIDKKMNDAD422 STSVEAMYSV 432 ASQCLHEKKN442 KRPDIKKVQQ452 LLQEMT
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| PDB ID: 5UIQ Crystal structure of IRAK4 in complex with compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [2] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PKMGEGGFGV199 VYKGYVTTVA211 VKKLAAKQQF230 DQEIKVMAKC 240 QHENLVELLG250 FSSDCLVYVY264 MPNGSLLDRL274 SCLDGTPPLS284 WHMRCKIAQG 294 AANGINFLHE304 NHHIHRDIKS314 ANILLDEAFT324 AKISDFGLAR334 ASQVMRIVGT 351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII381 TGLPAVDEHR391 EPQLLLDIKE 401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS431 VASQCLHEKK441 NKRPDIKKVQ 451 QLLQEMTA
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5UIR Crystal structure of IRAK4 in complex with compound 11 | ||||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [2] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 GNKMGEGGFG198 VVYKGYVNNT208 TVAVKKLADI221 TTEELKQQFD 231 QEIKVMAKCQ241 HENLVELLGF251 SDLCLVYVYM265 PNGSLLDRLS275 CLDGTPPLSW 285 HMRCKIAQGA295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA325 KISDFGLARA 335 MRIVGTTAYM355 APEALRGEIT365 PKSDIYSFGV375 VLLEIITGLP385 AVDEHREPQL 395 LLDIKEEIED405 EIEDYIDKKM418 NDADSTSVEA428 MYSVASQCLH438 EKKNKRPDIK 448 KVQQLLQEMT458
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7QG1 IRAK4 in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [3] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 IGNKMGEGGF197 GVVYKGYVNN207 TTVAVKKLQQ229 FDQEIKVMAK 239 CQHENLVELL249 GFSCLVYVYM265 PNGSLLDRLS275 CLDGTPPLSW285 HMRCKIAQGA 295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA325 KISDFGLARA335 VMRIVGTTAY 354 MAPEALRGEI364 TPKSDIYSFG374 VVLLEIITGL384 PAVDEHREPQ394 LLLDIKEEIE 404 DEEKTIEDYI414 DKKMNDADST424 SVEAMYSVAS434 QCLHEKKNKR444 PDIKKVQQLL 454 QEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6F3I IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [4] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERG189 NKMGEVVYKG203 YVTTVAVKKL215 LKQQFDQEIK235 VMAKCQHENL 245 VELLGFSCLV261 YVYMPNGSLL271 DRLSCLDGTP281 PLSWHMRCKI291 AQGAANGINF 301 LHENHHIHRD311 IKSANILLDE321 AFTAKISDFG331 LARAVMRIVG350 TTAYMAPEAL 360 RGEITPKSDI370 YSFGVVLLEI380 ITGLPAVDEH390 REPQLLLDIK400 EEIEDEEKTI 410 EDYIDKKMND420 ADSTSVEAMY430 SVASQCLHEK440 KNKRPDIKKV450 QQLLQEMT |
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6RFI IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [5] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 GNKMGEGGVV200 YKGYVNNTTV210 AVKKLEELKQ228 QFDQEIKVMA 238 KCQHENLVEL248 LGFSSDGDDL258 CLVYVYMPNG268 SLLDRLSCLD278 GTPPLSWHMR 288 CKIAQGAANG298 INFLHENHHI308 HRDIKSANIL318 LDEAFTAKIS328 DFGLARAQTV 343 MRIVGTTAYM355 APEALRGEIT365 PKSDIYSFGV375 VLLEIITGLP385 AVDEHREPQL 395 LLDIKEEIED405 EEKTIEDYID415 KKMNDADSTS425 VEAMYSVASQ435 CLHEKKNKRP 445 DIKKVQQLLQ455 EMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6RFJ IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [5] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 NKMGEGGFGV199 VYKGYVNNTT209 VAVKKLEELK227 QQFDQEIKVM 237 AKCQHENLVE247 LLGFSCLVYV263 YMPNGSLLDR273 LSCLDGTPPL283 SWHMRCKIAQ 293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF323 TAKISDFGLA333 RAVMRIVGTT 352 AYMAPEALRG362 EITPKSDIYS372 FGVVLLEIIT382 GLPAVDEHRE392 PQLLLDIKEE 402 IEDEEKTIED412 YIDKKMNDAD422 STSVEAMYSV432 ASQCLHEKKN442 KRPDIKKVQQ 452 LLQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6UYA Crystal structure of Compound 19 bound to IRAK4 | ||||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [6] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLAAITTEE 225 LKQQFDQEIK235 VMAKCQHENL245 VELLGFSSDG255 DDLCLVYVYM265 PNGSLLDRLS 275 CLDGTPPLSW285 HMRCKIAQGA295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA 325 KISDFGLARA335 SVMRIVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG 383 LPAVDEHREP393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA 433 SQCLHEKKNK443 RPDIKKVQQL453 LQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6O95 Structure of the IRAK4 kinase domain with compound 41 | ||||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [7] |
| PDB Sequence |
DTRFHSFSFY
171 ELKNVTNNFD181 ERPISVGGNK191 MGEGGFGVVY201 KGYVNNTTVA211 VKKLAAMVDI 221 TTEELKQQFD231 QEIKVMAKCQ241 HENLVELLGF251 SSDDLCLVYV263 YMPNGSLLDR 273 LSCLDGTPPL283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF 323 TAKISDFGLA333 RASVMRIVGT351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII 381 TGLPAVDEHR391 EPQLLLDIKE401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS 431 VASQCLHEKK441 NKRPDIKKVQ451 QLLQEMTA
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6O94 Structure of the IRAK4 kinase domain with compound 17 | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [7] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLAAMVDIT 222 TEELKQQFDQ232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD 272 RLSCLDGTPP282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA 322 FTAKISDFGL332 ARASQVMRIV349 GTTAYMAPEA359 LRGEITPKSD369 IYSFGVVLLE 379 IITGLPAVDE389 HREPQLLLDI399 KEEIEDEEKT409 IEDYIDKKMN419 DADSTSVEAM 429 YSVASQCLHE439 KKNKRPDIKK449 VQQLLQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6O9D Structure of the IRAK4 kinase domain with compound 5 | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [7] |
| PDB Sequence |
DTRFHSFSFY
171 ELKNVTNNFD181 ERPISVGGNK191 MGEGGFGVVY201 KGYVNNTTVA211 VKKLATTEEL 226 KQQFDQEIKV236 MAKCQHENLV246 ELLGFSSDGL258 CLVYVYMPNG268 SLLDRLSCLD 278 GTPPLSWHMR288 CKIAQGAANG298 INFLHENHHI308 HRDIKSANIL318 LDEAFTAKIS 328 DFGLARASQV343 MRIVGTTAYM355 APEALRGEIT365 PKSDIYSFGV375 VLLEIITGLP 385 AVDEHREPQL395 LLDIKEEIED405 EEKTIEDYID415 KKMNDADSTS425 VEAMYSVASQ 435 CLHEKKNKRP445 DIKKVQQLLQ455 EMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6THX IRAK4 in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [8] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLLKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSS253 DGDDLCLVYV263 YMPNGSLLDR273 LSCLDGTPPL 283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF323 TAKISDFGLA 333 RATVMRIVGT351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII381 TGLPAVDEHR 391 EPQLLLDIKE401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS431 VASQCLHEKK 441 NKRPDIKKVQ451 QLLQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7QG3 IRAK4 in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [3] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVNKMGEG195 GFGVVYKGYV205 NNTTVAVKKL215 ATTEELKQQF 230 DQEIKVMAKC240 QHENLVELLG250 FSDLCLVYVY264 MPNGSLLDRL274 SCLDGTPPLS 284 WHMRCKIAQG294 AANGINFLHE304 NHHIHRDIKS314 ANILLDEAFT324 AKISDFGLAR 334 AVMRIVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG383 LPAVDEHREP 393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA433 SQCLHEKKNK 443 RPDIKKVQQL453 LQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7QG5 IRAK4 in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 INKMGEGGFG198 VVYKGYVNNT208 TVAVKKLEEL226 KQQFDQEIKV 236 MAKCQHENLV246 ELLGFSCLVY262 VYMPNGSLLD272 RLSCLDGTPP282 LSWHMRCKIA 292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA322 FTAKISDFGL332 ARATVMRIVG 350 TTAYMAPEAL360 RGEITPKSDI370 YSFGVVLLEI380 ITGLPAVDEH390 REPQLLLDIK 400 EEIEDEEKTI410 EDYIDKKMND420 ADSTSVEAMY430 SVASQCLHEK440 KNKRPDIKKV 450 QQLLQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6TI8 IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [8] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISVGGNKMGE194 GGFGVVYKGY204 VNNTTVAVKK214 LITTEELKQQ 229 FDQEIKVMAK239 CQHENLVELL249 GFSSDGDDLC259 LVYVYMPNGS269 LLDRLSCLDG 279 TPPLSWHMRC289 KIAQGAANGI299 NFLHENHHIH309 RDIKSANILL319 DEAFTAKISD 329 FGLARASVMR347 IVGTTAYMAP357 EALRGEITPK367 SDIYSFGVVL377 LEIITGLPAV 387 DEHREPQLLL397 DIKEEIEDEE407 KTIEDYIDKK417 MNDADSTSVE427 AMYSVASQCL 437 HEKKNKRPDI447 KKVQQLLQEM457 TA
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6THZ IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [8] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISGNKMGEGV199 VYKGYVNNTT209 VAVKKLLKQQ229 FDQEIKVMAK 239 CQHENLVELL249 GFSCLVYVYM265 PNGSLLDRLS275 CLDGTPPLSW285 HMRCKIAQGA 295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA325 KISDFGLARA335 TVMRIVGTTA 353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG383 LPAVDEHREP393 QLLLDIKEEI 403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA433 SQCLHEKKNK443 RPDIKKVQQL 453 LQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6TIA IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [8] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLAAITTEE 225 LKQQFDQEIK235 VMAKCQHENL245 VELLGFSSDG255 DDLCLVYVYM265 PNGSLLDRLS 275 CLDGTPPLSW285 HMRCKIAQGA295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA 325 KISDFGLARA335 SVMRIVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG 383 LPAVDEHREP393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA 433 SQCLHEKKNK443 RPDIKKVQQL453 LQEMTA
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7QG2 IRAK4 in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 3.03 Å | Mutation | No | [3] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLAELKQQFD 231 QEIKVMAKCQ241 HENLVELLGF251 SSDGDDLCLV261 YVYMPNGSLL271 DRLSCLDGTP 281 PLSWHMRCKI291 AQGAANGINF301 LHENHHIHRD311 IKSANILLDE321 AFTAKISDFG 331 LARASVMRIV349 GTTAYMAPEA359 LRGEITPKSD369 IYSFGVVLLE379 IITGLPAVDE 389 HREPQLLLDI399 KEEIEDEEKT409 IEDYIDKKMN419 DADSTSVEAM429 YSVASQCLHE 439 KKNKRPDIKK449 VQQLLQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2NRU Crystal structure of IRAK-4 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [9] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLAAMVDITT 223 EELKQQFDQE233 IKVMAKCQHE243 NLVELLGFSS253 DGDDLCLVYV263 YMPNGSLLDR 273 LSCLDGTPPL283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF 323 TAKISDFGLA333 RASEKFAQTV343 MRIVGTTAYM355 APEALRGEIT365 PKSDIYSFGV 375 VLLEIITGLP385 AVDEHREPQL395 LLDIKEEIED405 EEKTIEDYID415 KKMNDADSTS 425 VEAMYSVASQ435 CLHEKKNKRP445 DIKKVQQLLQ455 EMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4RMZ Crystal Structure of IRAK-4 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [10] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISVGGNKMGE194 GGFGVVYKGY204 VNNTTVAVKK214 LAITTEELKQ 228 QFDQEIKVMA238 KCQHENLVEL248 LGFSSDGDDL258 CLVYVYMPNG268 SLLDRLSCLD 278 GTPPLSWHMR288 CKIAQGAANG298 INFLHENHHI308 HRDIKSANIL318 LDEAFTAKIS 328 DFGLARASAQ341 VMRIVGTTAY354 MAPEALRGEI364 TPKSDIYSFG374 VVLLEIITGL 384 PAVDEHREPQ394 LLLDIKEEIE404 DEEKTIEDYI414 DKKMNDADST424 SVEAMYSVAS 434 QCLHEKKNKR444 PDIKKVQQLL454 QEMT
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||||||
| PDB ID: 6O8U Crystal structure of IRAK4 in complex with compound 23 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLTTEELKQQ 229 FDQEIKVMAK239 CQHENLVELL249 GFSSDGDDLC259 LVYVYMPNGS269 LLDRLSCLDG 279 TPPLSWHMRC289 KIAQGAANGI299 NFLHENHHIH309 RDIKSANILL319 DEAFTAKISD 329 FGLARASVMR347 IVGTTAYMAP357 EALRGEITPK367 SDIYSFGVVL377 LEIITGLPAV 387 DEHREPQLLL397 DIKEEIEDEE407 KTIEDYIDKK417 MNDADSTSVE427 AMYSVASQCL 437 HEKKNKRPDI447 KKVQQLLQEM457 T
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6VQL CRYSTAL STRUCTURE OF INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 4 (IRAK4-WT) COMPLEX WITH A NICOTINAMIDE INHIBITOR | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [11] |
| PDB Sequence |
DTRFHSFSFY
171 ELKNVTNNFD181 ERPISVGGNK191 MGEGGFGVVY201 KGYVNNTTVA211 VKKLAADITT 223 EELKQQFDQE233 IKVMAKCQHE243 NLVELLGFSS253 DGDDLCLVYV263 YMPNGSLLDR 273 LSCLDGTPPL283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF 323 TAKISDFGLA333 RASVMRIVGT351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII 381 TGLPAVDEHR391 EPQLLLDIKE401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS 431 VASQCLHEKK441 NKRPDIKKVQ451 QLLQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6LXY IRAK4 in complex with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [11] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLAAMVDIT 222 TEELKQQFDQ232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD 272 RLSCLDGTPP282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA 322 FTAKISDFGL332 ARASEKQTVM344 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV 376 LLEIITGLPA386 VDEHREPQLL396 LDIKEEIEDE406 EKTIEDYIDK416 KMNDADSTSV 426 EAMYSVASQC436 LHEKKNKRPD446 IKKVQQLLQE456 MT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5W85 CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9) | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [12] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGFGVVYKGY204 VNNTTVAVKK214 LEELKQQFDQ 232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD272 RLSCLDGTPP 282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA322 FTAKISDFGL 332 ARASVMRIVG350 TTAYMAPEAL360 RGEITPKSDI370 YSFGVVLLEI380 ITGLPAVDEH 390 REPQLLLDIK400 EEIEDEEKTI410 EDYIDKKMND420 ADSTSVEAMY430 SVASQCLHEK 440 KNKRPDIKKV450 QQLLQEMT
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5W84 CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 4) | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [12] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISVGGNKMGE194 GGFGVVYKGY204 VNNTTVAVKK214 LITTKQQFDQ 232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD272 RLSCLDGTPP 282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA322 FTAKISDFGL 332 ARASVMRIVG350 TTAYMAPEAL360 RGEITPKSDI370 YSFGVVLLEI380 ITGLPAVDEH 390 REPQLLLDIK400 EEIEDEEKTI410 EDYIDKKMND420 ADSTSVEAMY430 SVASQCLHEK 440 KNKRPDIKKV450 QQLLQEMTA
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6MOM Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [13] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLATTEELKQ 228 QFDQEIKVMA238 KCQHENLVEL248 LGFSSDGDDL258 CLVYVYMPNG268 SLLDRLSCLD 278 GTPPLSWHMR288 CKIAQGAANG298 INFLHENHHI308 HRDIKSANIL318 LDEAFTAKIS 328 DFGLARASEQ341 VMRIVGTTAY354 MAPEALRGEI364 TPKSDIYSFG374 VVLLEIITGL 384 PAVDEHREPQ394 LLLDIKEEIE404 DEEKTIEDYI414 DKKMNDADST424 SVEAMYSVAS 434 QCLHEKKNKR444 PDIKKVQQLL454 QEMTAS
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4Y73 Crystal structure of IRAK4 kinase domain with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [14] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLAAMVDIT 222 TEELKQQFDQ232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD 272 RLSCLDGTPP282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA 322 FTAKISDFGL332 ARASVMRIVG350 TTAYMAPEAL360 RGEITPKSDI370 YSFGVVLLEI 380 ITGLPAVDEH390 REPQLLLDIK400 EEIEDEEKTI410 EDYIDKKMND420 ADSTSVEAMY 430 SVASQCLHEK440 KNKRPDIKKV450 QQLLQEMTA
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5K75 IRAK4 in complex with Compound 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [15] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGVVYKGYVN206 NTTVAVKKLA216 LKQQFDQEIK 235 VMAKCQHENL245 VELLGFSSDG255 LCLVYVYMPN267 GSLLDRLSCL277 DGTPPLSWHM 287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI327 SDFGLARVMR 347 IVGTTAYMAP357 EALRGEITPK367 SDIYSFGVVL377 LEIITGLPAV387 DEHREPQLLL 397 DIKEEIEDEE407 KTIEDYIDKK417 MNDADSTSVE427 AMYSVASQCL437 HEKKNKRPDI 447 KKVQQLLQEM457 T
|
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5K72 IRAK4 in complex with Compound 21 | ||||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [15] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLALKQQFDQ 232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD272 RLSCLDGTPP 282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA322 FTAKISDFGL 332 ARAVMRIVGT351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII381 TGLPAVDEHR 391 EPQLLLDIKE401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS431 VASQCLHEKK 441 NKRPDIKKVQ451 QLLQEMT
|
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4ZTN Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [16] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLAITTEEL 226 KQQFDQEIKV236 MAKCQHENLV246 ELLGFSSDGD256 DLCLVYVYMP266 NGSLLDRLSC 276 LDGTPPLSWH286 MRCKIAQGAA296 NGINFLHENH306 HIHRDIKSAN316 ILLDEAFTAK 326 ISDFGLARAS336 EVMRIVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG 383 LPAVDEHREP393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA 433 SQCLHEKKNK443 RPDIKKVQQL453 LQEMTA
|
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5K7G IRAK4 in complex with AZ3862 | ||||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [15] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLALKQQFDQ 232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD272 RLSCLDGTPP 282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA322 FTAKISDFGL 332 ARAVMRIVGT351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII381 TGLPAVDEHR 391 EPQLLLDIKE401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS431 VASQCLHEKK 441 NKRPDIKKVQ451 QLLQEMT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 2OID Crystal structure of IRAK4 kinase domain complexed with AMPPNP | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [17] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKGE194 GGFGVVYKGY204 VNNTTVAVKK214 EIKVMAKCQH 242 ENLVELLGFS252 CLVYVYMPNG268 SLLDRLSCLD278 GTPPLSWHMR288 CKIAQGAANG 298 INFLHENHHI308 HRDIKSANIL318 LDEAFTAKIS328 DFGLARASEV343 MRIVGTTAYM 355 APEALRGEIT365 PKSDIYSFGV375 VLLEIITGLP385 AVDEHREPQL395 LLDIKEEIED 405 EEKTIEDYID415 KKMNDADSTS425 VEAMYSVASQ435 CLHEKKNKRP445 DIKKVQQLLQ 455 EMT
|
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5T1S Irak4 kinase - compound 1 co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [18] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPIKMGEGGF197 GVVYKGYVNN207 TTVAVKKLTT223 EELKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSS253 DGDDLCLVYV263 YMPNGSLLDR273 LSCLDGTPPL 283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF323 TAKISDFGLA 333 RASEQVMRIV349 GTTAYMAPEA359 LRGEITPKSD369 IYSFGVVLLE379 IITGLPAVDE 389 HREPQLLLDI399 KEEIEDEEKT409 IEDYIDKKMN419 DADSTSVEAM429 YSVASQCLHE 439 KKNKRPDIKK449 VQQLLQEMTA459
|
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5K7I IRAK4 in complex with AZ3864 | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [15] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLLKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSD257 LCLVYVYMPN267 GSLLDRLSCL277 DGTPPLSWHM 287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI327 SDFGLARAVM 344 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV376 LLEIITGLPA386 VDEHREPQLL 396 LDIKEEIEDE406 EKTIEDYIDK416 KMNDADSTSV426 EAMYSVASQC436 LHEKKNKRPD 446 IKKVQQLLQE456 MT
|
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Click to Show 3D Structure of This Binding Site
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||||||
| PDB ID: 4YO6 Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [19] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLATTEELK 227 QQFDQEIKVM237 AKCQHENLVE247 LLGFSSDGDD257 LCLVYVYMPN267 GSLLDRLSCL 277 DGTPPLSWHM287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI 327 SDFGLARASE337 QVMRIVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG 383 LPAVDEHREP393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA 433 SQCLHEKKNK443 RPDIKKVQQL453 LQEMTA
|
|||||
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 5T1T Irak4 kinase - compound 1 co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [18] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLATTEELK 227 QQFDQEIKVM237 AKCQHENLVE247 LLGFSSDGDD257 LCLVYVYMPN267 GSLLDRLSCL 277 DGTPPLSWHM287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI 327 SDFGLARAVM344 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV376 LLEIITGLPA 386 VDEHREPQLL396 LDIKEEIEDE406 EKTIEDYIDK416 KMNDADSTSV426 EAMYSVASQC 436 LHEKKNKRPD446 IKKVQQLLQE456 MTA
|
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 4ZTL Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [16] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISVGGNKMGE194 GGFGVVYKGY204 VNNTTVAVKK214 LATTEELKQQ 229 FDQEIKVMAK239 CQHENLVELL249 GFSSDGDDLC259 LVYVYMPNGS269 LLDRLSCLDG 279 TPPLSWHMRC289 KIAQGAANGI299 NFLHENHHIH309 RDIKSANILL319 DEAFTAKISD 329 FGLARVMRIV349 GTTAYMAPEA359 LRGEITPKSD369 IYSFGVVLLE379 IITGLPAVDE 389 HREPQLLLDI399 KEEIEDEEKT409 IEDYIDKKMN419 DADSTSVEAM429 YSVASQCLHE 439 KKNKRPDIKK449 VQQLLQEMTA459
|
|||||
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| PDB ID: 2OIC Crystal structure of IRAK4 kinase domain complexed with staurosporine | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [17] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSS253 DGDDLCLVYV263 YMPNGSLLDR273 LSCLDGTPPL 283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF323 TAKISDFGLA 333 RAVMRIVGTT352 AYMAPEALRG362 EITPKSDIYS372 FGVVLLEIIT382 GLPAVDEHRE 392 PQLLLDIKEE402 IEDEEKTIED412 YIDKKMNDAD422 STSVEAMYSV432 ASQCLHEKKN 442 KRPDIKKVQQ452 LLQEMT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4YP8 Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [19] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLATTEELKQ 228 QFDQEIKVMA238 KCQHENLVEL248 LGFSSDGDDL258 CLVYVYMPNG268 SLLDRLSCLD 278 GTPPLSWHMR288 CKIAQGAANG298 INFLHENHHI308 HRDIKSANIL318 LDEAFTAKIS 328 DFGLARASEV343 MRIVGTTAYM355 APEALRGEIT365 PKSDIYSFGV375 VLLEIITGLP 385 AVDEHREPQL395 LLDIKEEIED405 EEKTIEDYID415 KKMNDADSTS425 VEAMYSVASQ 435 CLHEKKNKRP445 DIKKVQQLLQ455 EMTA
|
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4ZTM Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [16] |
| PDB Sequence |
DTRFHSFSFY
171 ELKNVTNNFD181 ERPISVGGNK191 MGEGGFGVVY201 KGYVNNTTVA211 VKKLATTEEL 226 KQQFDQEIKV236 MAKCQHENLV246 ELLGFSSDGD256 DLCLVYVYMP266 NGSLLDRLSC 276 LDGTPPLSWH286 MRCKIAQGAA296 NGINFLHENH306 HIHRDIKSAN316 ILLDEAFTAK 326 ISDFGLARAS336 EQVMRIVGTT352 AYMAPEALRG362 EITPKSDIYS372 FGVVLLEIIT 382 GLPAVDEHRE392 PQLLLDIKEE402 IEDEEKTIED412 YIDKKMNDAD422 STSVEAMYSV 432 ASQCLHEKKN442 KRPDIKKVQQ452 LLQEMTA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:344 or .A:347 or .A:348; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5KX8 Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [20] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLATTEELK 227 QQFDQEIKVM237 AKCQHENLVE247 LLGFSSDGDD257 LCLVYVYMPN267 GSLLDRLSCL 277 DGTPPLSWHM287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI 327 SDFGLARASE337 VMRIVGTTAY354 MAPEALRGEI364 TPKSDIYSFG374 VVLLEIITGL 384 PAVDEHREPQ394 LLLDIKEEIE404 DEEKTIEDYI414 DKKMNDADST424 SVEAMYSVAS 434 QCLHEKKNKR444 PDIKKVQQLL454 QEMTA
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| PDB ID: 4XS2 Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [21] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVNKMGE194 GGFGVVYKGY204 VNNTTVAVKK214 LATTEELKQQ 229 FDQEIKVMAK239 CQHENLVELL249 GFSSDGDDLC259 LVYVYMPNGS269 LLDRLSCLDG 279 TPPLSWHMRC289 KIAQGAANGI299 NFLHENHHIH309 RDIKSANILL319 DEAFTAKISD 329 FGLARASEVM344 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV376 LLEIITGLPA 386 VDEHREPQLL396 LDIKEEIEDE406 EKTIEDYIDK416 KMNDADSTSV426 EAMYSVASQC 436 LHEKKNKRPD446 IKKVQQLLQE456 MTA
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Click to Show 3D Structure of This Binding Site
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| PDB ID: 5K76 IRAK4 in complex with Compound 28 | ||||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [15] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISGNKMGEVV200 YKGYVNNTTV210 AVKKLTEELK227 QQFDQEIKVM 237 AKCQHENLVE247 LLGFSSDLCL260 VYVYMPNGSL270 LDRLSCLDGT280 PPLSWHMRCK 290 IAQGAANGIN300 FLHENHHIHR310 DIKSANILLD320 EAFTAKISDF330 GLARATVMRI 348 VGTTAYMAPE358 ALRGEITPKS368 DIYSFGVVLL378 EIITGLPAVD388 EHREPQLLLD 398 IKEEIEDEEK408 TIEDYIDKKM418 NDADSTSVEA428 MYSVASQCLH438 EKKNKRPDIK 448 KVQQLLQEMT458
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Click to Show 3D Structure of This Binding Site
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| PDB ID: 5KX7 Irak4-inhibitor co-structure | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [20] |
| PDB Sequence |
MGEGGFGVVY
201 KTTVAVQEIK235 VMAKCQHENL245 VELLGFSSDG255 DDLCLVYVYM265 PNGSLLDRLS 275 CLDGTPPLSW285 HMRCKIAQGA295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA 325 KISDFGLARA335 SEVMRIVGTT352 AYMAPEALRG362 EITPKSDIYS372 FGVVLLEIIT 382 GLPAVDEHRE392 PQLLLDIKEE402 IEDEEKTIED412 YIDKKMNDAD422 STSVEAMYSV 432 ASQCLHEKKN442 KRPDIKKVQQ452 LLQEMTA
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Click to Show 3D Structure of This Binding Site
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| PDB ID: 7C2V Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948 | ||||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [22] |
| PDB Sequence |
TRFHSFSFYE
172 LKNVTNNFDE182 RPISVGGNKM192 GEGGFGVVYK202 GYVNNTTVAV212 KKLAITTEEL 226 KQQFDQEIKV236 MAKCQHENLV246 ELLGFSSDGD256 DLCLVYVYMP266 NGSLLDRLSC 276 LDGTPPLSWH286 MRCKIAQGAA296 NGINFLHENH306 HIHRDIKSAN316 ILLDEAFTAK 326 ISDFGLARAS336 EVMRIVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG 383 LPAVDEHREP393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA 433 SQCLHEKKNK443 RPDIKKVQQL453 LQEMTA
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| PDB ID: 6N8G IRAK4 bound to benzoxazole compound | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [23] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLAITTEELK 227 QQFDQEIKVM237 AKCQHENLVE247 LLGFSSDGDD257 LCLVYVYMPN267 GSLLDRLSCL 277 DGTPPLSWHM287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI 327 SDFGLARASQ341 VMRIVGTTAY354 MAPEALRGEI364 TPKSDIYSFG374 VVLLEIITGL 384 PAVDEHREPQ394 LLLDIKEEIE404 DEEKTIEDYI414 DKKMNDADST424 SVEAMYSVAS 434 QCLHEKKNKR444 PDIKKVQQLL454 QEMTA
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| PDB ID: 7C2W Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [22] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLAAMVDITT 223 EELKQQFDQE233 IKVMAKCQHE243 NLVELLGFSS253 DGDDLCLVYV263 YMPNGSLLDR 273 LSCLDGTPPL283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF 323 TAKISDFGLA333 RASEKFAQTV343 MRIVGTTAYM355 APEALRGEIT365 PKSDIYSFGV 375 VLLEIITGLP385 AVDEHREPQL395 LLDIKEEIED405 EEKTIEDYID415 KKMNDADSTS 425 VEAMYSVASQ435 CLHEKKNKRP445 DIKKVQQLLQ455 EMT
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| PDB ID: 6F3G IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [4] |
| PDB Sequence |
> Chain A
RFHSFSFYEL 173 KNVTNNFDER183 PISVNKMGEG198 VVYKGYVNNT208 TVAVKKLATT223 EELKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSS253 DDLCLVYVYM265 PNGSLLDRLS275 CLDGTPPLSW 285 HMRCKIAQGA295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA325 KISDFGLARA 335 VMRIVGTTAY354 MAPEALRGEI364 TPKSDIYSFG374 VVLLEIITGL384 PAVDEHREPQ 394 LLLDIKEEIE404 DEEKTIEDYI414 DKKMNDADST424 SVEAMYSVAS434 QCLHEKKNKR 444 PDIKKVQQLL454 QEMT> Chain B RFHSFSFYEL 173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLTEELKQQF 230 DQEIKVMAKC240 QHENLVELLG250 FSSDLCLVYV263 YMPNGSLLDR273 LSCLDGTPPL 283 SWHMRCKIAQ293 GAANGINFLH303 ENHHIHRDIK313 SANILLDEAF323 TAKISDFGLA 333 RASVMRIVGT351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII381 TGLPAVDEHR 391 EPQLLLDIKE401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS431 VASQCLHEKK 441 NKRPDIKKVQ451 QLLQEMT
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| PDB ID: 6F3D IRAK4 IN COMPLEX WITH inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [4] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLALKQQFDQ 232 EIKVMAKCQH242 ENLVELLGFS252 SDGDDLCLVY262 VYMPNGSLLD272 RLSCLDGTPP 282 LSWHMRCKIA292 QGAANGINFL302 HENHHIHRDI312 KSANILLDEA322 FTAKISDFGL 332 ARAVMRIVGT351 TAYMAPEALR361 GEITPKSDIY371 SFGVVLLEII381 TGLPAVDEHR 391 EPQLLLDIKE401 EIEDEEKTIE411 DYIDKKMNDA421 DSTSVEAMYS431 VASQCLHEKK 441 NKRPDIKKVQ451 QLLQEMT
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Bicyclic pyrimidine compounds as potent IRAK4 inhibitors. Bioorg Med Chem Lett. 2022 Oct 1;73:128900. | ||||
| REF 2 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J Med Chem. 2017 Jul 13;60(13):5521-5542. | ||||
| REF 3 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg Med Chem. 2022 Jun 1;63:116729. | ||||
| REF 4 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg Med Chem. 2018 Feb 15;26(4):913-924. | ||||
| REF 5 | Discovery of a Series of 5-Azaquinazolines as Orally Efficacious IRAK4 Inhibitors Targeting MyD88(L265P) Mutant Diffuse Large B Cell Lymphoma. J Med Chem. 2019 Nov 14;62(21):9918-9930. | ||||
| REF 6 | Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity. ACS Med Chem Lett. 2019 Nov 11;11(3):327-333. | ||||
| REF 7 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J Med Chem. 2019 Jul 11;62(13):6223-6240. | ||||
| REF 8 | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg Med Chem. 2020 Dec 1;28(23):115815. | ||||
| REF 9 | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper. Structure. 2006 Dec;14(12):1835-44. | ||||
| REF 10 | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper | ||||
| REF 11 | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis. ACS Med Chem Lett. 2020 Jun 10;11(7):1402-1409. | ||||
| REF 12 | Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett. 2017 Nov 1;27(21):4908-4913. | ||||
| REF 13 | Overcoming adaptive therapy resistance in AML by targeting immune response pathways. Sci Transl Med. 2019 Sep 4;11(508):eaaw8828. | ||||
| REF 14 | Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4. ACS Med Chem Lett. 2015 Apr 20;6(6):683-8. | ||||
| REF 15 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88 L265P Diffuse Large B-Cell Lymphoma. J Med Chem. 2017 Dec 28;60(24):10071-10091. | ||||
| REF 16 | Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors. ACS Med Chem Lett. 2015 Jul 12;6(8):942-7. | ||||
| REF 17 | Cutting Edge: IL-1 receptor-associated kinase 4 structures reveal novel features and multiple conformations. J Immunol. 2007 Mar 1;178(5):2641-5. | ||||
| REF 18 | Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation. Bioorg Med Chem Lett. 2017 Jun 15;27(12):2721-2726. | ||||
| REF 19 | Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation. ACS Med Chem Lett. 2015 May 12;6(6):677-82. | ||||
| REF 20 | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg Med Chem Lett. 2016 Sep 1;26(17):4250-5. | ||||
| REF 21 | Discovery and hit-to-lead optimization of 2,6-diaminopyrimidine inhibitors of interleukin-1 receptor-associated kinase 4. Bioorg Med Chem Lett. 2015 May 1;25(9):1836-41. | ||||
| REF 22 | Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies. ACS Med Chem Lett. 2020 Oct 14;11(12):2374-2381. | ||||
| REF 23 | To be published | ||||
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