Structure of PDB 6w3k Chain A Binding Site BS01

Receptor Information
>6w3k Chain A (length=398) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADR
EVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHL
GLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISD
FGLCKKLAVGRHSFSRPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFY
YVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAM
DPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERG
GRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELP
AEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand IDSJS
InChIInChI=1S/C21H18F2N6O2/c22-14-2-1-3-15(23)18(14)11-8-13-19(27-28-20(13)24-10-11)16-9-17(31)26-21(25-16)29-6-4-12(30)5-7-29/h1-3,8-10,12,30H,4-7H2,(H,24,27,28)(H,25,26,31)
InChIKeyCAASTELLWPCGBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O)NC(=N4)N5CCC(CC5)O)F
CACTVS 3.385OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F
FormulaC21 H18 F2 N6 O2
Name4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one
ChEMBL
DrugBank
ZINC
PDB chain6w3k Chain A Residue 1001 [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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PDB6w3k Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		L577 V586 A597 K599 I626 I642 C645 A646 A647 E651 H692 L695 D711
Binding residue
(residue number reindexed from 1)		L16 V25 A36 K38 I65 I81 C84 A85 A86 E90 H131 L134 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 T169
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:6w3k, PDBe:6w3k, PDBj:6w3k
PDBsum6w3k
PubMed33318494
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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