Structure of PDB 6hv0 Chain A Binding Site BS01

Receptor Information
>6hv0 Chain A (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECSDEHPN
VIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFGLEPITLLQQTTSGLA
HLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVGRHSFSR
RSGVPGTEGWIAPEMNPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQAN
ILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWS
LEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQT
DLRRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSR
FPHLLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand IDGUK
InChIInChI=1S/C16H15ClN6/c1-9(2)20-13-6-15(17)22-23-14(8-18-16(13)23)10-3-4-12-11(5-10)7-19-21-12/h3-9,20H,1-2H3,(H,19,21)
InChIKeyTZFOHQPMYQZELA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Nc1cc(nn2c1ncc2c3ccc4c(c3)c[nH]n4)Cl
CACTVS 3.385CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3
FormulaC16 H15 Cl N6
Name6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
ChEMBL
DrugBank
ZINC
PDB chain6hv0 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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PDB6hv0 Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		L577 K599 I642 L644 C645 F712 L714
Binding residue
(residue number reindexed from 1)		L16 K38 I68 L70 C71 F135 L137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.56,IC50=276nM
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D111 K113 N116 D134 T157
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:6hv0, PDBe:6hv0, PDBj:6hv0
PDBsum6hv0
PubMed30779566
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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