Structure of PDB 4pl3 Chain A Binding Site BS01

Receptor Information
>4pl3 Chain A (length=388) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETRMVIVGKISFCPKDVLGHGAEGTIVYKGMFDNRDVAVKRILPECFSFA
DREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFA
HLGLEPITLLHQTTSGLAHLHSLNIVHRDLKPHNILLSMPNAHGRIKAMI
SDFGLCKKLVPGTEGWIAPEMLDNPTYTVDIFSAGCVFYYVISEGYHPFG
KSLQRQANILLGACNLDCFHSDKHEDVIARELIEKMIAMDPQQRPSAKHV
LKHPFFWSLEKQLQFFQDVSDRIEKEALDGPIVRQLERGGRAVVKMDWRE
NITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPVEVQETLGSIP
DDFVRYFTSRFPHLLSHTYQAMELCRHERLFQTYYWHE
Ligand information
Ligand ID31J
InChIInChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3
InChIKeyCREFVEORJKJSQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O
ACDLabs 12.01O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C
OpenEye OEToolkits 1.9.2Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O
FormulaC17 H22 O6
Name7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
ChEMBL
DrugBank
ZINCZINC000098208370
PDB chain4pl3 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pl3 Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F889 Y892 N906 K907 H910
Binding residue
(residue number reindexed from 1)		F313 Y316 N330 K331 H334
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,IC50=0.29uM
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D129 K131 N134 D152 T163
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:4pl3, PDBe:4pl3, PDBj:4pl3
PDBsum4pl3
PubMed25164867
UniProtQ9EQY0|ERN1_MOUSE Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=Ern1)

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