Structure of PDB 4pl4 Chain C Binding Site BS02

Receptor Information
>4pl4 Chain C (length=384) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMVIVGKISFCPKDVLGHGAEGTIVYKGMFDNRDVAVKRILPECFSFADR
EVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHL
GLEPITLLHQTTSGLAHLHSLNIVHRDLKPHNILLSMPNAHGRIKAMISD
FGLCKKLVPGTEGWIAPEMLSPTYTVDIFSAGCVFYYVISEGYHPFGKSL
QRQANILLGACNLDCFHSDKHEDVIARELIEKMIAMDPQQRPSAKHVLKH
PFFWSLEKQLQFFQDVSDRIEKEALDGPIVRQLERGGRAVVKMDWRENIT
VPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPVEVQETLGSIPDDF
VRYFTSRFPHLLSHTYQAMELCRHERLFQTYYWH
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4pl4 Chain C Residue 1002 [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)		N693 D711
Binding residue
(residue number reindexed from 1)		N132 D150
Annotation score1
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

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Molecular Function
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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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