Structure of PDB 6hx1 Chain A Binding Site BS01

Receptor Information
>6hx1 Chain A (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFRESDE
HPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQ
TTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKVGRH
SFSRRSGVPGTEGWIAPEMLSENPTYTVDIFSAGCVFYYVISEGSHPFGK
SLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVL
KHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWREN
ITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPD
DFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHE
Ligand information
Ligand IDGXK
InChIInChI=1S/C17H15ClN6/c18-16-6-14(19-7-10-1-2-10)17-20-9-15(24(17)23-16)11-3-4-13-12(5-11)8-21-22-13/h3-6,8-10,19H,1-2,7H2,(H,21,22)
InChIKeyFLFMYUGDCXTOQI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3cnc4n3nc(cc4NCC5CC5)Cl)c[nH]n2
CACTVS 3.385Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH]cc5c4
FormulaC17 H15 Cl N6
Name6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine
ChEMBLCHEMBL4525939
DrugBank
ZINC
PDB chain6hx1 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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PDB6hx1 Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		L577 G578 K599 Y628 I642 C645 A646 F712 L714 H723
Binding residue
(residue number reindexed from 1)		L16 G17 K38 Y57 I71 C74 A75 F141 L143 H150
Annotation score1
Binding affinityMOAD: ic50=1.6uM
PDBbind-CN: -logKd/Ki=6.52,IC50=0.303uM
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D117 K119 N122 D140 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:6hx1, PDBe:6hx1, PDBj:6hx1
PDBsum6hx1
PubMed30779566
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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