Structure of PDB 4u6r Chain A Binding Site BS01

Receptor Information
>4u6r Chain A (length=403) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFAD
REVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAH
LGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMIS
DFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSA
GCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIE
KMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVK
QLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHH
YRELPAEVRETLGTLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPY
YFH
Ligand information
Ligand ID3E4
InChIInChI=1S/C32H31ClN6O3S/c1-20-19-28(39-43(40,41)29-11-5-4-10-26(29)33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)27-16-18-36-32(38-27)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22,39H,12-15,34H2,1H3,(H,36,37,38)/t21-,22-
InChIKeyVMXTWHCDROGRNY-HZCBDIJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC5CCC(CC5)N)NS(=O)(=O)c6ccccc6Cl
ACDLabs 12.01Clc1ccccc1S(=O)(=O)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(ncc3)NC4CCC(N)CC4)c(c6)C
CACTVS 3.385Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[CH]6CC[CH](N)CC6)n5
CACTVS 3.385Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[C@H]6CC[C@H](N)CC6)n5
FormulaC32 H31 Cl N6 O3 S
NameN-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide
ChEMBLCHEMBL3356007
DrugBank
ZINC
PDB chain4u6r 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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PDB4u6r Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V586 A597 K599 E612 L616 I642 C645 E651 D711 F712
Binding residue
(residue number reindexed from 1)		V26 A37 K39 E52 L56 I82 C85 E91 D151 F152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D128 K130 N133 D151 T174
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:4u6r, PDBe:4u6r, PDBj:4u6r
PDBsum4u6r
PubMed25589933
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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