Structure of PDB 4yz9 Chain B Binding Site BS01

Receptor Information
>4yz9 Chain B (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADRE
VQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLG
LEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDF
GLCEGWIAPEMLSNPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANIL
LGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLE
KQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDL
FRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFP
HLLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand ID4K7
InChIInChI=1S/C24H29Cl2N3O/c1-18-3-5-19(6-4-18)14-27-23(30)29-11-2-9-24(17-29)10-12-28(16-24)15-20-7-8-21(25)22(26)13-20/h3-8,13H,2,9-12,14-17H2,1H3,(H,27,30)/t24-/m1/s1
InChIKeyYFDASBFQKMHSSJ-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(CNC(=O)N2CCC[C]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)CNC(=O)N2CCCC3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl
ACDLabs 12.01c1cc(ccc1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl)Cl)C4
CACTVS 3.385Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)CNC(=O)N2CCC[C@@]3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl
FormulaC24 H29 Cl2 N3 O
Name(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
ChEMBL
DrugBank
ZINCZINC000210920309
PDB chain4yz9 Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yz9 Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1 alpha Endoribonuclease Activity.
Resolution2.463 Å
Binding residue
(original residue number in PDB)		K599 A609 E612 H686 R687 D711
Binding residue
(residue number reindexed from 1)		K37 A47 E50 H124 R125 D149
Annotation score1
Binding affinityMOAD: Ki=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711
Catalytic site (residue number reindexed from 1) D126 K128 N131 D149
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:4yz9, PDBe:4yz9, PDBj:4yz9
PDBsum4yz9
PubMed26438213
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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