Structure of PDB 4z7h Chain A Binding Site BS01

Receptor Information
>4z7h Chain A (length=385) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADR
EVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHL
GLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISD
FGLCKKLAVGRHSFSPGTEGWIAPEMLSNPTYTVDIFSAGCVFYYVISEG
SHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRP
SAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVK
MDWRENITVPLQTDKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDD
FVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand ID4L5
InChIInChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)
InChIKeyIBZJJCFFBCEGPS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3
CACTVS 3.385COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C)C)nn23
OpenEye OEToolkits 1.9.2CC(C)Nc1ccc2ncc(n2n1)c3ccc(c(c3)OC)C(=O)N
FormulaC17 H19 N5 O2
Name2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
ChEMBLCHEMBL4554474
DrugBank
ZINCZINC000263620544
PDB chain4z7h 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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PDB4z7h Molecular mechanisms of human IRE1 activation through dimerization and ligand binding.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L577 K599 I642 C645 H692 L695 D711
Binding residue
(residue number reindexed from 1)		L16 K38 I81 C84 H131 L134 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.66,IC50=218nM
BindingDB: EC50=143nM,IC50=1180nM
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 T168
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:4z7h, PDBe:4z7h, PDBj:4z7h
PDBsum4z7h
PubMed25968568
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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