Structure of PDB 6w3e Chain B Binding Site BS01

Receptor Information
>6w3e Chain B (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVIVGKISFCPKDVLGHGTIVYRGMFDNRDVAVKRILPECFSFADREVQL
LRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEP
ITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLC
KKLAVGRHSFSRPGTEGWIAPEMLENPTYTVDIFSAGCVFYYVISEGSHP
FGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAK
HVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDW
RENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGS
LPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand IDSJV
InChIInChI=1S/C27H28N6O3/c1-17-10-11-19-20(7-3-9-22(19)33-27(34)35-2)24(17)36-25-21(8-5-14-29-25)23-12-15-30-26(32-23)31-18-6-4-13-28-16-18/h3,5,7-12,14-15,18,28H,4,6,13,16H2,1-2H3,(H,33,34)(H,30,31,32)/t18-/m0/s1
InChIKeyFMMZPTONJKUBJE-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)cccc2NC(=O)OC
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)cccc2NC(=O)OC
CACTVS 3.385COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
CACTVS 3.385COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12
FormulaC27 H28 N6 O3
Namemethyl ~{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 chain6w3e 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6w3e Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Resolution2.737 Å
Binding residue
(original residue number in PDB)		A597 K599 E612 I640 I642 C645 A646 E651 S710 D711
Binding residue
(residue number reindexed from 1)		A32 K34 E47 I75 I77 C80 A81 E86 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 T165
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:6w3e, PDBe:6w3e, PDBj:6w3e
PDBsum6w3e
PubMed33318494
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

[Back to BioLiP]