Structure of PDB 6w39 Chain B Binding Site BS01

Receptor Information
>6w39 Chain B (length=374) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADRE
VQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQFAHLGLE
PITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGL
TEGWIAPEMLSENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILL
GACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEK
QLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLR
RTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPH
LLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand IDSJG
InChIInChI=1S/C28H30N6O3/c1-3-36-28(35)34-23-10-4-8-21-20(23)12-11-18(2)25(21)37-26-22(9-6-15-30-26)24-13-16-31-27(33-24)32-19-7-5-14-29-17-19/h4,6,8-13,15-16,19,29H,3,5,7,14,17H2,1-2H3,(H,34,35)(H,31,32,33)/t19-/m0/s1
InChIKeyFAXJSCJHZCBHCM-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)C
OpenEye OEToolkits 2.0.7CCOC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C
CACTVS 3.385CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12
CACTVS 3.385CCOC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
FormulaC28 H30 N6 O3
Nameethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6w39 Chain B 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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PDB6w39 Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Resolution1.736 Å
Binding residue
(original residue number in PDB)		A597 K599 E612 I642 C645 E651 S710 D711 F712
Binding residue
(residue number reindexed from 1)		A35 K37 E50 I80 C83 E89 S146 D147 F148
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 T151
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:6w39, PDBe:6w39, PDBj:6w39
PDBsum6w39
PubMed33318494
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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