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 | Staurosporine | Ligand Info | |||
| Canonical SMILES | CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC | ||||
| InChI | 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | ||||
| InChIKey | HKSZLNNOFSGOKW-FYTWVXJKSA-N | ||||
| PubChem Compound ID | 44259 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4U97 Crystal Structure of Asymmetric IRAK4 Dimer | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
HSFSFYELKN
175 VTNNFDERPI185 SVGGNKMGEG195 GFGVVYKGYV205 NNTTVAVKKL215 AALKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSL258 CLVYVYMPNG268 SLLDRLSCLD278 GTPPLSWHMR 288 CKIAQGAANG298 INFLHENHHI308 HRNIKSANIL318 LDEAFTAKIS328 DFGLATVMTS 346 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV376 LLEIITGLPA386 VDEHREPQLL 396 LDIKEEIEDE406 EKTIEDYIDK416 KMNDADSTSV426 EAMYSVASQC436 LHEKKNKRPD 446 IKKVQQLLQE456 MT
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| PDB ID: 4U9A Sulphur Anomalous Crystal Structure of Asymmetric IRAK4 Dimer | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
HSFSFYELKN
175 VTNNFDERPI185 SVGGNKMGEG195 GFGVVYKGYV205 NNTTVAVKKL215 AALKQQFDQE 233 IKVMAKCQHE243 NLVELLGFSL258 CLVYVYMPNG268 SLLDRLSCLD278 GTPPLSWHMR 288 CKIAQGAANG298 INFLHENHHI308 HRNIKSANIL318 LDEAFTAKIS328 DFGLATVMTS 346 RIVGTTAYMA356 PEALRGEITP366 KSDIYSFGVV376 LLEIITGLPA386 VDEHREPQLL 396 LDIKEEIEDE406 EKTIEDYIDK416 KMNDADSTSV426 EAMYSVASQC436 LHEKKNKRPD 446 IKKVQQLLQE456 MT
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| PDB ID: 2NRY Crystal structure of IRAK-4 | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [2] |
| 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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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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| PDB ID: 2OIC Crystal structure of IRAK4 kinase domain complexed with staurosporine | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| 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
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | IRAK4 dimerization and trans-autophosphorylation are induced by Myddosome assembly. Mol Cell. 2014 Sep 18;55(6):891-903. | ||||
| REF 2 | 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 3 | Cutting Edge: IL-1 receptor-associated kinase 4 structures reveal novel features and multiple conformations. J Immunol. 2007 Mar 1;178(5):2641-5. | ||||
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