Structure of PDB 3lj0 Chain A Binding Site BS03

Receptor Information
>3lj0 Chain A (length=407) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFEQSLKNLVVSEKILGYGSSGTVVFQGSFQGRPVAVKRMLIDFCDIALM
EIKLLTESDDHPNVIRYYCSETTDRFLYIALELCNLNLQDLVESYNPISL
LRQIASGVAHLHSLKIIHRDLKPQNILVSTSSRFTADQQTGAENLRILIS
DFGLCKKLDSGQSSFRTTSGWRAPELLEESNNLQTKRRLTRSIDIFSMGC
VFYYILSKGKHPFGDKYSRESNIIRGIFSLDEMKCLHDRSLIAEATDLIS
QMIDHDPLKRPTAMKVLRHPLFWPKSKKLEFLLKVSDRLEIENRDPPSAL
LMKFDAGSDFVIPSGDWTVKFDKTFMDNLERYRKYHSSKLMDLLRALRNK
YHHFMDLPEDIAELMGPVPDGFYDYFTKRFPNLLIGVYMIVKENLSDDQI
LREFLYS
Ligand information
Ligand IDQUE
InChIInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKeyREFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O7
Name3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN
ChEMBLCHEMBL50
DrugBankDB04216
ZINCZINC000003869685
PDB chain3lj0 Chain A Residue 1 [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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PDB3lj0 Flavonol activation defines an unanticipated ligand-binding site in the kinase-RNase domain of IRE1.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		S984 K985 K992 E1111 F1112
Binding residue
(residue number reindexed from 1)		S276 K277 K284 E403 F404
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D797 K799 N802 D828 T852
Catalytic site (residue number reindexed from 1) D120 K122 N125 D151 T168
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.1.26.-
Gene Ontology
Molecular Function
GO:0004521 RNA endonuclease activity
GO:0004540 RNA nuclease activity
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006397 mRNA processing
GO:0006468 protein phosphorylation
GO:0030968 endoplasmic reticulum unfolded protein response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3lj0, PDBe:3lj0, PDBj:3lj0
PDBsum3lj0
PubMed20417606
UniProtP32361|IRE1_YEAST Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=IRE1)

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