Structure of PDB 4pl5 Chain A Binding Site BS01

Receptor Information
>4pl5 Chain A (length=386) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMVIVGKISFCPKDVLGHGAEGTIVYKGMFDNRDVAVKRILPECFSFADR
EVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHL
GLEPITLLHQTTSGLAHLHSLNIVHRDLKPHNILLSMPNAHGRIKAMISD
FGLCKKLVPGTEGWIAPEMLSEPTYTVDIFSAGCVFYYVISEGYHPFGKS
LQRQANILLGACNLDCFHSDKHEDVIARELIEKMIAMDPQQRPSAKHVLK
HPFFWSLEKQLQFFQDVSDRIEKEALDGPIVRQLERGGRAVVKMDWRENI
TVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPVEVQETLGSIPDD
FVRYFTSRFPHLLSHTYQAMELCRHERLFQTYYWHE
Ligand information
Ligand ID31L
InChIInChI=1S/C18H21NO3/c1-13-11-15(12-17(21-2)18(13)20)14-3-5-16(6-4-14)19-7-9-22-10-8-19/h3-6,11-12,20H,7-10H2,1-2H3
InChIKeyLUWYUXWJRQRONA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)OC)c2ccc(cc2)N3CCOCC3
CACTVS 3.385COc1cc(cc(C)c1O)c2ccc(cc2)N3CCOCC3
ACDLabs 12.01Oc1c(cc(cc1OC)c3ccc(N2CCOCC2)cc3)C
FormulaC18 H21 N O3
Name3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
ChEMBL
DrugBank
ZINCZINC000098208372
PDB chain4pl5 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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PDB4pl5 Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y892 K907 H910
Binding residue
(residue number reindexed from 1)		Y314 K329 H332
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.96,IC50=11uM
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 T161
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:4pl5, PDBe:4pl5, PDBj:4pl5
PDBsum4pl5
PubMed25164867
UniProtQ9EQY0|ERN1_MOUSE Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=Ern1)

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