Structure of PDB 4pl4 Chain A Binding Site BS01

Receptor Information
>4pl4 Chain A (length=385) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMVIVGKISFCPKDVLGHGAEGTIVYKGMFDNRDVAVKRILPECFSFADR
EVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHL
GLEPITLLHQTTSGLAHLHSLNIVHRDLKPHNILLSMPNAHGRIKAMISD
FGLCKKLAVPGTEGWIAPEMLSPTYTVDIFSAGCVFYYVISEGYHPFGKS
LQRQANILLGACNLDCFHSDKHEDVIARELIEKMIAMDPQQRPSAKHVLK
HPFFWSLEKQLQFFQDVSDRIEKEALDGPIVRQLERGGRAVVKMDWRENI
TVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPVEVQETLGSIPDD
FVRYFTSRFPHLLSHTYQAMELCRHERLFQTYYWH
Ligand information
Ligand ID31K
InChIInChI=1S/C17H19NO3/c1-11-8-13(10-16(20-3)17(11)19)12-4-5-14-15(9-12)21-7-6-18(14)2/h4-5,8-10,19H,6-7H2,1-3H3
InChIKeyRZARGVUVKRIAGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)OC)c2ccc3c(c2)OCCN3C
ACDLabs 12.01Oc3c(cc(c2ccc1c(OCCN1C)c2)cc3OC)C
CACTVS 3.385COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2
FormulaC17 H19 N O3
Name2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
ChEMBL
DrugBank
ZINCZINC000098208371
PDB chain4pl4 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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PDB4pl4 Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F889 Y892 N906 K907 H910
Binding residue
(residue number reindexed from 1)		F311 Y314 N328 K329 H332
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.27,IC50=5.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D127 K129 N132 D150 T162
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:4pl4, PDBe:4pl4, PDBj:4pl4
PDBsum4pl4
PubMed25164867
UniProtQ9EQY0|ERN1_MOUSE Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=Ern1)

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