Structure of PDB 6xdf Chain A Binding Site BS01

Receptor Information
>6xdf Chain A (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETSVVIVGKISFCPKDVLGHGAETIVYRGMFDNRDVAVKRILPECFSFAD
REVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDGLE
PITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGL
CKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVF
YYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIA
MDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLER
GGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYREL
PAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHE
PP
Ligand information
Ligand IDN94
InChIInChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24)
InChIKeySKKINZODGXHKJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)C(=O)Nc3c(ccc(c3F)NS(=O)(=O)N4CCCC4)Cl)ncnc2N
CACTVS 3.385Nc1ncnc2c1cccc2C(=O)Nc3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F
ACDLabs 12.01c3(ccc(Cl)c(NC(=O)c1cccc2c1ncnc2N)c3F)NS(=O)(=O)N4CCCC4
FormulaC19 H18 Cl F N6 O3 S
Name4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide
ChEMBLCHEMBL4780489
DrugBank
ZINC
PDB chain6xdf Chain A Residue 1002 [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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PDB6xdf Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		V586 A597 V598 K599 E612 V613 L616 I642 C645 L695 D711
Binding residue
(residue number reindexed from 1)		V26 A37 V38 K39 E52 V53 L56 I82 C85 L131 D147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D124 K126 N129 D147 T170
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:6xdf, PDBe:6xdf, PDBj:6xdf
PDBsum6xdf
PubMed33335661
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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