Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ponatinib | Ligand Info | |||||
| Structure Description | IRAK4 in complex with Ponatinib | PDB:6EG9 | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [1] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLAAITTEEL 226 KQQFDQEIKV236 MAKCQHENLV246 ELLGFSSDGD256 DLCLVYVYMP266 NGSLLDRLSC 276 LDGTPPLSWH286 MRCKIAQGAA296 NGINFLHENH306 HIHRDIKSAN316 ILLDEAFTAK 326 ISDFGVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG383 LPAVDEHREP 393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA433 SQCLHEKKNK 443 RPDIKKVQQL453 LQEMTA
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MET192
4.422
VAL200
4.020
ALA211
3.839
LYS213
4.238
GLU233
2.743
VAL236
3.693
MET237
3.551
CYS240
4.282
LEU245
3.826
VAL246
3.186
TYR262
3.236
VAL263
3.387
|
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| Ligand Name: PF-06650833 | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 in complex with compound 30 | PDB:5UIU | ||||
| 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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MET192
3.064
GLY193
3.820
GLU194
2.737
GLY195
2.848
GLY196
4.719
PHE197
4.766
GLY198
2.708
VAL199
3.437
VAL200
2.917
ALA211
3.253
LYS213
3.112
VAL246
3.802
TYR262
2.911
|
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of Compound 19 bound to IRAK4 | PDB:6UYA | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [3] |
| 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 #00ffc7; 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: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of Compound 19 bound to IRAK4 | PDB:6UYA | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [3] |
| 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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:310 or .A:334 or .A:343 or .A:344 or .A:347 or .A:348 or .A:362 or .A:363 or .A:364 or .A:365 or .A:367 or .A:441 or .A:442; 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: Staurosporine | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK-4 | PDB:2NRY | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [4] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLAAITTEEL 226 KQQFDQEIKV236 MAKCQHENLV246 ELLGFSSDGD256 DLCLVYVYMP266 NGSLLDRLSC 276 LDGTPPLSWH286 MRCKIAQGAA296 NGINFLHENH306 HIHRDIKSAN316 ILLDEAFTAK 326 ISDFGLARAS336 TVMSRIVGTT352 AYMAPEALRG362 EITPKSDIYS372 FGVVLLEIIT 382 GLPAVDEHRE392 PQLLLDIKEE402 IEDEEKTIED412 YIDKKMNDAD422 STSVEAMYSV 432 ASQCLHEKKN442 KRPDIKKVQQ452 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 .STU or .STU2 or .STU3 or :3STU;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:313 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET192
3.578
GLY193
3.539
GLU194
3.425
GLY195
3.685
GLY196
4.332
VAL200
3.549
ALA211
3.394
LYS213
3.449
GLU233
4.746
VAL246
3.970
TYR262
3.523
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: IRAK4 inhibitor 4b | Ligand Info | |||||
| Structure Description | Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor | PDB:6EGE | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
GSRFHSFSFY
171 ELKNVTNNFD181 ERPISVGGNK191 MGEGGFGVVY201 KGYVNNTTVA211 VKKLAEELKQ 228 QFDQEIKVMA238 KCQHENLVEL248 LGFSSDGDDL258 CLVYVYMPNG268 SLLDRLSCLD 278 GTPPLSWHMR288 CKIAQGAANG298 INFLHENHHI308 HRNIKSANIL318 LDEAFTAKIS 328 DFGLARASEK338 FAQTVMTSTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG 383 LPAVDEHREP393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA 433 SQCLHEKKNK443 RPDIKKVQQL453 LQEM
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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 .DL1 or .DL12 or .DL13 or :3DL1;style chemicals stick;color identity;select .D:185 or .D:191 or .D:192 or .D:193 or .D:194 or .D:195 or .D:197 or .D:200 or .D:202 or .D:211 or .D:213 or .D:237 or .D:246 or .D:247 or .D:262 or .D:263 or .D:264 or .D:265 or .D:266 or .D:267 or .D:268 or .D:269 or .D:272 or .D:273 or .D:277 or .D:278 or .D:280 or .D:315 or .D:316 or .D:318 or .D:328 or .D:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE185
3.197
LYS191
4.868
MET192
2.579
GLY193
2.683
GLU194
4.979
GLY195
4.959
PHE197
2.429
VAL200
2.649
LYS202
4.448
ALA211
2.669
LYS213
3.581
MET237
4.822
VAL246
2.747
GLU247
4.480
TYR262
2.358
VAL263
2.586
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 kinase domain complexed with AMPPNP | PDB:2OID | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [5] |
| 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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:193 or .A:194 or .A:195 or .A:196 or .A:197 or .A:198 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:311 or .A:313 or .A:315 or .A:316 or .A:318 or .A:329 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY193
3.395
GLU194
3.358
GLY195
3.310
GLY196
3.009
PHE197
4.355
GLY198
4.125
VAL200
3.128
ALA211
3.738
LYS213
4.117
VAL246
3.843
TYR262
3.417
VAL263
2.980
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ND-2110 | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6F3E | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [6] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLLKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSL258 CLVYVYMPNG268 SLLDRLSCLD278 GTPPLSWHMR 288 CKIAQGAANG298 INFLHENHHI308 HRDIKSANIL318 LDEAFTAKIS328 DFGLAVMSRI 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
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CJQ or .CJQ2 or .CJQ3 or :3CJQ;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET192
3.385
GLY193
3.900
GLU194
3.352
GLY195
3.197
GLY196
4.940
VAL200
3.685
ALA211
3.488
LYS213
3.004
VAL246
4.098
TYR262
3.718
VAL263
3.691
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| Ligand Name: (1S,2S,3R,4R)-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH COMPOUND #3 | PDB:8DKS | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SO9 or .SO92 or .SO93 or :3SO9;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:211 or .A:213 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:280 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET192
3.218
GLY193
3.959
GLU194
3.781
GLY195
4.593
VAL200
3.489
ALA211
3.286
LYS213
4.028
TYR262
3.487
VAL263
3.535
TYR264
2.528
MET265
2.638
PRO266
3.068
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| Ligand Name: (S)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 in complex with compound 14 | PDB:5UIT | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8CD or .8CD2 or .8CD3 or :38CD;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:198 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET192
2.978
GLY193
4.026
GLU194
3.123
GLY195
2.783
GLY196
4.896
GLY198
4.950
VAL200
2.902
ALA211
3.285
LYS213
3.246
GLU233
4.644
VAL246
3.216
TYR262
2.627
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| Ligand Name: (R)-6-isopropoxy-4-(piperidin-3-yloxy)quinoline-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 in complex with compound 12 | PDB:5UIS | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
FHSFSFYELK
174 NVTNNFDERP184 ISVGGNKMGE194 GGVVYKGYVN206 NTTVAVKKLK227 QQFDQEIKVM 237 AKCQHENLVE247 LLGFSSDGDD257 LCLVYVYMPN267 GSLLDRLSCL277 DGTPPLSWHM 287 RCKIAQGAAN297 GINFLHENHH307 IHRDIKSANI317 LLDEAFTAKI327 SDFGLARAMS 346 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV376 LLEIITGLPA386 VDEHREPQLL 396 LDIKEEIEDT409 IEDYIDKKMN419 DADSTSVEAM429 YSVASQCLHE439 KKNKRPDIKK 449 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 .8C1 or .8C12 or .8C13 or :38C1;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:198 or .A:200 or .A:211 or .A:212 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:313 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET192
3.877
GLY193
3.386
GLU194
2.512
GLY195
3.242
GLY198
4.807
VAL200
2.932
ALA211
3.165
VAL212
4.869
LYS213
3.632
VAL246
3.356
TYR262
2.852
VAL263
2.242
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| Ligand Name: 2-Isopropoxybenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 in complex with compound 9 | PDB:5UIQ | ||||
| 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 .8BV or .8BV2 or .8BV3 or :38BV;style chemicals stick;color identity;select .A:192 or .A:193 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(4-Cyanophenyl)-3-[(Propan-2-Yl)oxy]naphthalene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 in complex with compound 11 | PDB:5UIR | ||||
| 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 .8BY or .8BY2 or .8BY3 or :38BY;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:212 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:313 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET192
3.417
GLY193
3.237
GLU194
2.382
GLY195
2.777
GLY196
4.816
VAL200
3.056
ALA211
3.147
VAL212
4.984
LYS213
3.049
GLU233
4.891
VAL246
3.365
TYR262
2.685
|
|||||
| Ligand Name: Methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | Ligand Info | |||||
| Structure Description | IRAK4 in complex with inhibitor | PDB:7QG1 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [8] |
| 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 .B8I or .B8I2 or .B8I3 or :3B8I;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET192
3.409
GLY193
3.930
GLU194
4.050
VAL200
3.945
ALA211
3.591
LYS213
3.144
VAL246
4.417
TYR262
3.309
VAL263
3.359
TYR264
3.214
MET265
2.732
|
|||||
| Ligand Name: (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6F3I | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [6] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CKN or .CKN2 or .CKN3 or :3CKN;style chemicals stick;color identity;select .A:192 or .A:193 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:278 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.488
GLY193
4.104
VAL200
3.831
ALA211
3.494
LYS213
4.000
VAL246
4.729
TYR262
3.612
VAL263
3.549
TYR264
3.735
MET265
2.877
|
|||||
| Ligand Name: Methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6RFI | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [9] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K1H or .K1H2 or .K1H3 or :3K1H;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:278 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Irak4-IN-6 | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6RFJ | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [9] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K1E or .K1E2 or .K1E3 or :3K1E;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.197
GLY193
3.534
GLU194
3.514
GLY195
4.076
GLY196
4.809
VAL200
3.870
ALA211
3.348
LYS213
3.299
VAL246
4.852
TYR262
3.460
VAL263
3.517
TYR264
3.274
|
|||||
| Ligand Name: N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Compound 19 bound to IRAK4 | PDB:6UYA | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [3] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QL7 or .QL72 or .QL73 or :3QL7;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:315 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.564
MET192
3.573
GLY193
4.027
GLU194
4.383
VAL200
3.765
ALA211
3.467
VAL246
3.923
TYR262
3.201
VAL263
3.279
TYR264
3.446
MET265
2.826
PRO266
3.225
|
|||||
| Ligand Name: N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the IRAK4 kinase domain with compound 41 | PDB:6O95 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LSV or .LSV2 or .LSV3 or :3LSV;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:278 or .A:315 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.729
MET192
3.592
GLY193
3.707
GLU194
4.130
VAL200
3.733
ALA211
3.471
LYS213
4.340
VAL246
4.269
TYR262
3.189
VAL263
3.267
TYR264
3.791
MET265
3.036
|
|||||
| Ligand Name: N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the IRAK4 kinase domain with compound 17 | PDB:6O94 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LRS or .LRS2 or .LRS3 or :3LRS;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.685
MET192
3.484
GLY193
3.695
GLU194
3.579
GLY195
4.288
VAL200
3.632
ALA211
3.399
LYS213
4.606
VAL246
4.037
TYR262
3.245
VAL263
3.247
TYR264
3.088
MET265
2.925
PRO266
3.148
|
|||||
| Ligand Name: N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the IRAK4 kinase domain with compound 5 | PDB:6O9D | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LTY or .LTY2 or .LTY3 or :3LTY;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.570
GLY193
3.734
GLU194
3.585
GLY195
4.162
VAL200
3.593
ALA211
3.536
LYS213
4.328
VAL246
3.998
TYR262
3.170
VAL263
3.385
TYR264
3.524
MET265
2.802
|
|||||
| Ligand Name: 3-(2-(Cyclopropanecarboxamido)thiazolo[5,4-b]pyridin-5-yl)-N-(4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl)benzamide | Ligand Info | |||||
| Structure Description | IRAK4 in complex with a type II inhibitor | PDB:6EGA | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [1] |
| PDB Sequence |
HSFSFYELKN
175 VTNNFDERPI185 SVGGNKMGEG195 GVVYKGYVNN207 TTVAVKKLTT223 EELKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSS253 DDLCLVYVYM265 PNGSLLDRLS275 CLDGTPPLSW 285 HMRCKIAQGA295 ANGINFLHEN305 HHIHRDIKSA315 NILLDEAFTA325 KISDFVGTTA 353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG383 LPAVDEHREP393 QLLLDIKEEI 403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA433 SQCLHEKKNK443 RPDIKKVQQL 453 LQEMTA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J8A or .J8A2 or .J8A3 or :3J8A;style chemicals stick;color identity;select .A:185 or .A:192 or .A:200 or .A:211 or .A:213 or .A:233 or .A:236 or .A:237 or .A:245 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:272 or .A:302 or .A:307 or .A:308 or .A:309 or .A:318 or .A:327 or .A:328 or .A:329 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
4.451
MET192
3.327
VAL200
3.986
ALA211
3.691
LYS213
3.602
GLU233
3.367
VAL236
3.664
MET237
3.773
LEU245
3.913
VAL246
3.235
TYR262
3.111
VAL263
3.375
TYR264
3.510
MET265
2.783
|
|||||
| Ligand Name: 2-[4-[(1-Methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile | Ligand Info | |||||
| Structure Description | IRAK4 in complex with inhibitor | PDB:6THX | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N9Z or .N9Z2 or .N9Z3 or :3N9Z;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:318 or .A:328; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one | Ligand Info | |||||
| Structure Description | IRAK4 in complex with inhibitor | PDB:7QG3 | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B4U or .B4U2 or .B4U3 or :3B4U;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:237 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
4.221
MET192
3.466
GLY193
3.839
GLU194
3.780
VAL200
3.511
ALA211
3.603
LYS213
3.906
GLU233
3.924
MET237
4.843
VAL246
3.679
TYR262
3.533
VAL263
3.552
TYR264
3.467
|
|||||
| Ligand Name: 4-[(1-Methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one | Ligand Info | |||||
| Structure Description | IRAK4 in complex with inhibitor | PDB:7QG5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B7R or .B7R2 or .B7R3 or :3B7R;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:211 or .A:213 or .A:233 or .A:237 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.553
GLY193
3.677
GLU194
4.109
GLY195
4.906
VAL200
3.739
ALA211
3.639
LYS213
3.147
GLU233
3.774
MET237
4.622
VAL246
3.679
TYR262
3.245
VAL263
3.703
TYR264
3.330
|
|||||
| Ligand Name: N,N-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6TI8 | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NBW or .NBW2 or .NBW3 or :3NBW;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:237 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.802
MET192
3.645
GLY193
3.792
GLU194
4.482
VAL200
3.656
ALA211
3.535
LYS213
3.537
GLU233
4.457
MET237
4.974
VAL246
3.592
TYR262
3.531
VAL263
3.266
TYR264
3.420
|
|||||
| Ligand Name: 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6THZ | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NB5 or .NB52 or .NB53 or :3NB5;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:280 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.692
GLY193
4.063
GLU194
4.520
VAL200
3.965
ALA211
3.709
LYS213
3.522
GLU233
3.497
VAL246
4.007
TYR262
2.941
VAL263
3.678
TYR264
3.693
|
|||||
| Ligand Name: Irak4-IN-14 | Ligand Info | |||||
| Structure Description | IRAK4 in complex with inhibitor | PDB:6THW | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [11] |
| PDB Sequence |
RFHSFSFYEL
173 KNVTNNFDER183 PISVGGNKMG193 EGGFGVVYKG203 YVNNTTVAVK213 KLTTEELKQQ 229 FDQEIKVMAK239 CQHENLVELL249 GFSSDGDDLC259 LVYVYMPNGS269 LLDRLSCLDG 279 TPPLSWHMRC289 KIAQGAANGI299 NFLHENHHIH309 RDIKSANILL319 DEAFTAKISD 329 FGLARAIVGT351 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 .NBK or .NBK2 or .NBK3 or :3NBK;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329 or .A:330; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.500
GLY193
3.669
GLU194
4.535
VAL200
4.228
ALA211
3.585
LYS213
3.398
GLU233
3.281
VAL246
4.142
TYR262
2.781
VAL263
3.633
TYR264
3.474
MET265
2.668
PRO266
3.546
|
|||||
| Ligand Name: 4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6TIA | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ND2 or .ND22 or .ND23 or :3ND2;style chemicals stick;color identity;select .A:164 or .A:165 or .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:227 or .A:230 or .A:231 or .A:233 or .A:234 or .A:235 or .A:238 or .A:239 or .A:246 or .A:251 or .A:253 or .A:258 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG164
4.347
PHE165
4.452
MET192
3.347
GLY193
3.609
GLU194
4.361
VAL200
3.489
ALA211
3.532
LYS213
3.723
LYS227
3.835
PHE230
3.410
ASP231
2.820
GLU233
4.235
ILE234
3.773
LYS235
3.447
ALA238
3.573
LYS239
4.899
VAL246
3.889
PHE251
3.300
|
|||||
| Ligand Name: 6-Methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one | Ligand Info | |||||
| Structure Description | IRAK4 in complex with inhibitor | PDB:7QG2 | ||||
| Method | X-ray diffraction | Resolution | 3.03 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6I or .B6I2 or .B6I3 or :3B6I;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:318 or .A:328; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.421
GLY193
3.665
GLU194
4.032
VAL200
4.008
ALA211
3.352
VAL246
4.676
TYR262
3.589
VAL263
3.516
TYR264
3.370
MET265
2.887
PRO266
3.157
|
|||||
| Ligand Name: 1-(3-Hydroxypropyl)-2-[(3-Nitrobenzoyl)amino]-1h-Benzimidazol-5-Yl Pivalate | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK-4 | PDB:2NRU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T12 or .T122 or .T123 or :3T12;style chemicals stick;color identity;select .A:192 or .A:193 or .A:197 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.424
GLY193
4.290
PHE197
4.871
VAL200
3.560
ALA211
3.535
LYS213
3.228
GLU233
4.941
VAL246
3.919
TYR262
3.177
VAL263
3.452
TYR264
3.543
MET265
2.888
|
|||||
| Ligand Name: 3-Nitro-N-[1-Phenyl-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of IRAK-4 | PDB:4RMZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [12] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T20 or .T202 or .T203 or :3T20;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:280 or .A:318 or .A:328; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.087
MET192
3.064
GLY193
3.769
GLU194
4.047
GLY195
4.993
VAL200
3.299
ALA211
3.293
LYS213
3.134
VAL246
3.739
TYR262
3.028
VAL263
3.514
|
|||||
| Ligand Name: N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 in complex with compound 23 | PDB:6O8U | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LS7 or .LS72 or .LS73 or :3LS7;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:315 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.665
MET192
3.631
GLY193
3.694
GLU194
4.080
VAL200
3.676
ALA211
3.465
LYS213
4.585
VAL246
4.062
TYR262
3.170
VAL263
3.222
TYR264
3.604
|
|||||
| Ligand Name: 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 4 (IRAK4-WT) COMPLEX WITH A NICOTINAMIDE INHIBITOR | PDB:6VQL | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [13] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R7S or .R7S2 or .R7S3 or :3R7S;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.509
MET192
3.580
GLY193
3.809
GLU194
4.888
VAL200
3.671
ALA211
3.145
LYS213
3.941
VAL246
3.201
TYR262
3.570
VAL263
3.359
TYR264
3.551
MET265
2.813
|
|||||
| Ligand Name: (R)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-((6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino)-4-(isopropylamino)nicotinamide | Ligand Info | |||||
| Structure Description | IRAK4 in complex with inhibitor | PDB:6LXY | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [13] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EXF or .EXF2 or .EXF3 or :3EXF;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:278 or .A:280 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.456
MET192
3.445
GLY193
3.964
VAL200
3.707
ALA211
3.149
LYS213
4.026
VAL246
3.689
TYR262
3.187
VAL263
3.082
TYR264
3.593
MET265
2.746
|
|||||
| Ligand Name: 6-[(1,3-Benzothiazol-6-Yl)amino]-4-{[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]amino}-N-Methylpyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9) | PDB:5W85 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9YS or .9YS2 or .9YS3 or :39YS;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:196 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.893
GLY193
3.545
GLU194
3.548
GLY196
4.181
VAL200
3.659
ALA211
3.347
LYS213
3.575
VAL246
3.732
TYR262
3.423
VAL263
3.289
|
|||||
| Ligand Name: 4-(Benzylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 4) | PDB:5W84 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9YY or .9YY2 or .9YY3 or :39YY;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:197 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.353
GLY193
3.437
GLU194
4.356
PHE197
4.501
VAL200
3.503
ALA211
3.332
LYS213
2.803
GLU233
4.772
VAL246
3.736
TYR262
3.520
VAL263
3.480
|
|||||
| Ligand Name: 6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) | PDB:6MOM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [15] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JX4 or .JX42 or .JX43 or :3JX4;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.429
GLY193
3.472
GLU194
4.145
GLY195
3.626
GLY196
4.332
VAL200
3.574
ALA211
3.339
LYS213
4.156
VAL246
4.220
TYR262
3.343
VAL263
3.471
TYR264
3.652
|
|||||
| Ligand Name: N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor | PDB:6EGD | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
GSRFHSFSFY
171 ELKNVTNNFD181 ERPISVGGNK191 MGEGGFGVVY201 KGYVNNTTVA211 VKKLATTEEL 226 KQQFDQEIKV236 MAKCQHENLV246 ELLGFSSDGD256 DLCLVYVYMP266 NGSLLDRLSC 276 LDGTPPLSWH286 MRCKIAQGAA296 NGINFLHENH306 HIHRNIKSAN316 ILLDEAFTAK 326 ISDFGLARAT352 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 .J87 or .J872 or .J873 or :3J87;style chemicals stick;color identity;select .D:185 or .D:192 or .D:193 or .D:194 or .D:200 or .D:211 or .D:213 or .D:233 or .D:246 or .D:262 or .D:263 or .D:264 or .D:265 or .D:266 or .D:267 or .D:268 or .D:269 or .D:272 or .D:273 or .D:277 or .D:278 or .D:315 or .D:316 or .D:318 or .D:328 or .D:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
3.527
MET192
2.417
GLY193
3.464
GLU194
4.976
VAL200
4.094
ALA211
3.509
LYS213
2.882
GLU233
4.449
VAL246
4.468
TYR262
2.953
VAL263
2.313
TYR264
2.985
MET265
2.656
|
|||||
| Ligand Name: 5-{[(1r,2s)-2-Aminocyclohexyl]amino}-N-[1-Methyl-3-(Trifluoromethyl)-1h-Pyrazol-4-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of IRAK4 kinase domain with inhibitor | PDB:4Y73 | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [16] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XPY or .XPY2 or .XPY3 or :3XPY;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:198 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.451
GLY193
3.525
GLU194
3.528
GLY195
3.677
GLY198
4.761
VAL200
3.438
ALA211
3.383
LYS213
4.380
VAL246
3.961
TYR262
3.227
VAL263
3.408
TYR264
3.875
|
|||||
| Ligand Name: (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one | Ligand Info | |||||
| Structure Description | IRAK4 in complex with AZ3862 | PDB:5K7G | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [17] |
| 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 .6R0 or .6R02 or .6R03 or :36R0;style chemicals stick;color identity;select .A:184 or .A:191 or .A:192 or .A:193 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:278 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO184
4.825
LYS191
4.715
MET192
3.124
GLY193
3.837
VAL200
3.818
ALA211
3.435
LYS213
3.061
GLU233
4.281
VAL246
3.989
TYR262
3.367
VAL263
2.801
|
|||||
| Ligand Name: 5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Irak4-inhibitor co-structure | PDB:4ZTN | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [18] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4S3 or .4S32 or .4S33 or :34S3;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:315 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.248
GLY193
4.052
GLU194
4.518
VAL200
3.643
ALA211
3.391
LYS213
3.512
VAL246
3.998
TYR262
3.286
VAL263
4.130
TYR264
3.216
|
|||||
| Ligand Name: 5-[3-(3,5-Dimethylphenyl)-4-[4-(Methylamino)butyl]quinolin-6-Yl]pyridin-3-Ol | Ligand Info | |||||
| Structure Description | Irak4 kinase - compound 1 co-structure | PDB:5T1S | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [19] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .76Q or .76Q2 or .76Q3 or :376Q;style chemicals stick;color identity;select .A:191 or .A:192 or .A:193 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:318 or .A:328 or .A:329 or .A:330; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS191
4.533
MET192
3.134
GLY193
4.098
VAL200
3.907
ALA211
3.150
LYS213
3.382
GLU233
2.773
VAL246
3.211
TYR262
3.219
VAL263
3.413
TYR264
3.584
MET265
2.910
|
|||||
| Ligand Name: (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one | Ligand Info | |||||
| Structure Description | IRAK4 in complex with AZ3864 | PDB:5K7I | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6QZ or .6QZ2 or .6QZ3 or :36QZ;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:278 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.363
GLY193
3.308
GLU194
3.700
VAL200
3.848
ALA211
3.460
LYS213
3.265
GLU233
4.114
VAL246
3.539
TYR262
3.429
VAL263
2.835
|
|||||
| Ligand Name: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Irak4-inhibitor co-structure | PDB:4YO6 | ||||
| Method | X-ray diffraction | Resolution | 2.32 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 QVMRIVGTTA353 YMAPEALRGE363 ITPKSDIYSF373 GVVLLEIITG 383 LPAVDEHREP393 QLLLDIKEEI403 EDEEKTIEDY413 IDKKMNDADS423 TSVEAMYSVA 433 SQCLHEKKNK443 RPDIKKVQQL453 LQEMTA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4GD or .4GD2 or .4GD3 or :34GD;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:315 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.353
GLY193
3.427
GLU194
4.031
VAL200
3.698
ALA211
3.482
LYS213
4.170
VAL246
3.801
TYR262
3.276
VAL263
3.229
TYR264
3.627
|
|||||
| Ligand Name: (1r,2s,3r,5r)-3-{[5-(1,3-Benzothiazol-2-Yl)-2-(Propylamino)pyrimidin-4-Yl]amino}-5-(Hydroxymethyl)cyclopentane-1,2-Diol | Ligand Info | |||||
| Structure Description | Irak4-inhibitor co-structure | PDB:4ZTL | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [18] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4S1 or .4S12 or .4S13 or :34S1;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:268 or .A:269 or .A:272 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.216
GLY193
3.904
GLU194
3.972
GLY195
3.879
VAL200
3.404
ALA211
3.615
LYS213
3.778
GLU233
3.666
VAL246
3.332
TYR262
3.304
VAL263
4.249
|
|||||
| Ligand Name: N-{1-(4-Cyclopropyl-2-Fluorophenyl)-3-[1-(Propan-2-Yl)piperidin-4-Yl]-1h-Pyrazol-5-Yl}pyrazolo[1,5-A]pyrimidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Irak4-inhibitor co-structure | PDB:4YP8 | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [20] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4GF or .4GF2 or .4GF3 or :34GF;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:277 or .A:278 or .A:280 or .A:315 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.456
GLY193
3.614
GLU194
3.394
GLY195
3.814
GLY196
4.716
VAL200
3.566
ALA211
3.439
LYS213
3.937
VAL246
3.350
TYR262
3.242
VAL263
3.192
TYR264
3.665
MET265
2.710
|
|||||
| Ligand Name: 5-(1,3-Benzothiazol-2-Yl)-2-(Cyclopropylamino)-6-{[(1r,2s,3r,4r)-2,3-Dihydroxy-4-(Hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Irak4-inhibitor co-structure | PDB:4ZTM | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [18] |
| 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 .4S2 or .4S22 or .4S23 or :34S2;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:315 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.168
GLY193
4.079
GLU194
3.422
VAL200
3.687
ALA211
3.438
LYS213
3.433
GLU233
4.661
VAL246
3.668
TYR262
3.254
VAL263
4.143
TYR264
3.195
|
|||||
| Ligand Name: US10155765, Example 31 | Ligand Info | |||||
| Structure Description | Irak4-inhibitor co-structure | PDB:5KX8 | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [21] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6YE or .6YE2 or .6YE3 or :36YE;style chemicals stick;color identity;select .A:192 or .A:193 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.118
GLY193
3.802
GLY195
3.897
GLY196
4.168
VAL200
3.735
ALA211
3.339
LYS213
4.336
VAL246
3.829
TYR262
3.147
VAL263
3.514
TYR264
3.749
|
|||||
| Ligand Name: (1r,2s,3r,5r)-3-({5-(1,3-Benzothiazol-2-Yl)-6-Chloro-2-[(3-Methoxypropyl)amino]pyrimidin-4-Yl}amino)-5-(Hydroxymethyl)cyclopentane-1,2-Diol | Ligand Info | |||||
| Structure Description | Irak4-inhibitor co-structure | PDB:4XS2 | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [22] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .42P or .42P2 or .42P3 or :342P;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:202 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
4.824
MET192
3.783
GLY193
3.798
GLU194
4.451
GLY195
3.926
VAL200
3.715
LYS202
4.937
ALA211
3.417
LYS213
3.513
GLU233
4.443
VAL246
4.464
TYR262
3.383
VAL263
3.332
|
|||||
| Ligand Name: Emavusertib | Ligand Info | |||||
| Structure Description | Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948 | PDB:7C2V | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJ0 or .FJ02 or .FJ03 or :3FJ0;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:278 or .A:280 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
4.671
MET192
3.421
GLY193
3.775
GLU194
4.588
GLY195
3.618
GLY196
3.851
VAL200
3.869
ALA211
3.439
LYS213
3.287
GLU233
4.010
VAL246
4.185
TYR262
3.252
VAL263
3.445
TYR264
3.556
|
|||||
| Ligand Name: N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | IRAK4 bound to benzoxazole compound | PDB:6N8G | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [24] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KFD or .KFD2 or .KFD3 or :3KFD;style chemicals stick;color identity;select .A:185 or .A:192 or .A:193 or .A:194 or .A:195 or .A:196 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:269 or .A:272 or .A:273 or .A:278 or .A:280 or .A:315 or .A:316 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE185
4.287
MET192
3.698
GLY193
3.757
GLU194
3.730
GLY195
3.314
GLY196
4.033
VAL200
3.557
ALA211
3.523
LYS213
2.735
GLU233
4.951
VAL246
3.603
TYR262
3.321
VAL263
3.355
TYR264
3.448
|
|||||
| Ligand Name: N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor | PDB:7C2W | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJ9 or .FJ92 or .FJ93 or :3FJ9;style chemicals stick;color identity;select .A:192 or .A:197 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:268 or .A:273 or .A:278 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: O-Phosphono-L-allothreonine | Ligand Info | |||||
| Structure Description | Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor | PDB:7C2W | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [23] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YTH or .YTH2 or .YTH3 or :3YTH;style chemicals stick;color identity;select .A:310 or .A:334 or .A:343 or .A:344 or .A:347 or .A:362 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6F3D | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [6] |
| 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 .CJT or .CJT2 or .CJT3 or :3CJT;style chemicals stick;color identity;select .A:192 or .A:193 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine | Ligand Info | |||||
| Structure Description | IRAK4 in complex with Compound 1 | PDB:5K75 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6QX or .6QX2 or .6QX3 or :36QX;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | Ligand Info | |||||
| Structure Description | IRAK4 in complex with Compound 21 | PDB:5K72 | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [17] |
| 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 .6QY or .6QY2 or .6QY3 or :36QY;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine | Ligand Info | |||||
| Structure Description | Irak4 kinase - compound 1 co-structure | PDB:5T1T | ||||
| Method | X-ray diffraction | Resolution | 2.34 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 SDFGLARAVM344 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV376 LLEIITGLPA 386 VDEHREPQLL396 LDIKEEIEDE406 EKTIEDYIDK416 KMNDADSTSV426 EAMYSVASQC 436 LHEKKNKRPD446 IKKVQQLLQE456 MTA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .76P or .76P2 or .76P3 or :376P;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:195 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:318 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192
3.105
GLY193
4.268
GLU194
3.764
GLY195
4.427
VAL200
3.832
ALA211
3.430
LYS213
3.057
GLU233
4.685
VAL246
3.730
TYR262
3.461
|
|||||
| Ligand Name: ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | IRAK4 in complex with Compound 28 | PDB:5K76 | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6R1 or .6R12 or .6R13 or :36R1;style chemicals stick;color identity;select .A:192 or .A:193 or .A:194 or .A:200 or .A:211 or .A:213 or .A:233 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:318 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine | Ligand Info | |||||
| Structure Description | IRAK4 IN COMPLEX WITH inhibitor | PDB:6F3G | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CJN or .CJN2 or .CJN3 or :3CJN;style chemicals stick;color identity;select .A:192 or .A:193 or .A:200 or .A:211 or .A:213 or .A:246 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:269 or .A:272 or .A:277 or .A:318 or .A:328 or .A:329 or .B:192 or .B:193 or .B:200 or .B:211 or .B:213 or .B:246 or .B:262 or .B:263 or .B:264 or .B:265 or .B:268 or .B:269 or .B:272 or .B:277 or .B:318 or .B:328 or .B:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET192[A]
3.221
GLY193[A]
3.696
VAL200[A]
3.821
ALA211[A]
3.476
LYS213[A]
4.202
VAL246[A]
4.553
TYR262[A]
3.501
VAL263[A]
2.987
TYR264[A]
3.687
MET265[A]
2.889
GLY268[A]
4.324
SER269[A]
4.016
ASP272[A]
2.867
LEU277[A]
4.520
LEU318[A]
3.341
SER328[A]
3.846
ASP329[A]
4.477
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4). J Biol Chem. 2019 Mar 22;294(12):4511-4519. | ||||
| 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 | Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity. ACS Med Chem Lett. 2019 Nov 11;11(3):327-333. | ||||
| REF 4 | 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 5 | 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 6 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg Med Chem. 2018 Feb 15;26(4):913-924. | ||||
| REF 7 | Bicyclic pyrimidine compounds as potent IRAK4 inhibitors. Bioorg Med Chem Lett. 2022 Oct 1;73:128900. | ||||
| REF 8 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg Med Chem. 2022 Jun 1;63:116729. | ||||
| REF 9 | 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 10 | Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors. J Med Chem. 2019 Jul 11;62(13):6223-6240. | ||||
| REF 11 | 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 12 | Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper | ||||
| REF 13 | 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 14 | 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 15 | Overcoming adaptive therapy resistance in AML by targeting immune response pathways. Sci Transl Med. 2019 Sep 4;11(508):eaaw8828. | ||||
| REF 16 | 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 17 | 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 18 | 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 19 | Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation. Bioorg Med Chem Lett. 2017 Jun 15;27(12):2721-2726. | ||||
| REF 20 | 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 21 | 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 22 | 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 23 | 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 24 | To be published | ||||
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