Structure of PDB 6w3a Chain B Binding Site BS01

Receptor Information
>6w3a Chain B (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVIVGKISFCPKDVLGHGTIVYRGMFDNRDVAVKRILPECFSFADREVQ
LLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQDFAHLGLEP
ITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLC
GTEGWIAPEMLSENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANIL
LGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLE
KQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDK
GGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAH
TYRAMELCSHERLFQPYYFHE
Ligand information
Ligand IDSJM
InChIInChI=1S/C29H28N6O2/c1-3-7-26(36)34-24-11-4-9-22-21(24)13-12-19(2)27(22)37-28-23(10-6-16-31-28)25-14-17-32-29(35-25)33-20-8-5-15-30-18-20/h4,6,9-14,16-17,20,30H,5,8,15,18H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1
InChIKeyNYJNJBQWBJXYJJ-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
CACTVS 3.385CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12
OpenEye OEToolkits 2.0.7CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C
OpenEye OEToolkits 2.0.7CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)C
FormulaC29 H28 N6 O2
Name~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide
ChEMBL
DrugBank
ZINC
PDB chain6w3a 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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PDB6w3a Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Resolution2.606 Å
Binding residue
(original residue number in PDB)		V586 A597 K599 E612 L616 I642 C645 A646 E651 H692 S710 D711
Binding residue
(residue number reindexed from 1)		V22 A33 K35 E48 L52 I78 C81 A82 E87 H127 S145 D146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D123 K125 N128 D146 T152
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:6w3a, PDBe:6w3a, PDBj:6w3a
PDBsum6w3a
PubMed33318494
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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