Structure of PDB 4u97 Chain B Binding Site BS01

Receptor Information
>4u97 Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKL
AALKQQFDQEIKVMAKCQHENLVELLGFSSDLCLVYVYMPNGSLLDRLSC
LDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRNIKSANILLDEAFTAK
ISDFVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVD
EHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLH
EKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDSTU
InChIInChI=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
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain4u97 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4u97 IRAK4 Dimerization and trans-Autophosphorylation Are Induced by Myddosome Assembly.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		M192 G193 E194 V200 A211 Y262 V263 Y264 M265 G268 A315 N316 L318
Binding residue
(residue number reindexed from 1)		M27 G28 E29 V35 A46 Y86 V87 Y88 M89 G92 A139 N140 L142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) N135 K137 A139 N140 D153 T163
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:4u97, PDBe:4u97, PDBj:4u97
PDBsum4u97
PubMed25201411
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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