Structure of PDB 8g66 Chain C Binding Site BS01

Receptor Information
>8g66 Chain C (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFIVGGKYKLVRKIGSDIYLAINITNGEEVAVKLESQKARHPQLLYESKL
YKILQGGVGIPHIRWYGQEKDYNVLVMDLLGPSLEDLFNFCSRRFTMKTV
LMLADQMISRIEYVHTKNFIHRDIKPDNFLMGIGRHCNKLFLIDFGLAKK
YRDNRTRQHIPYREDKNLGTARYASINAHLGIEQSRRDDMESLGYVLMYF
NRTSLPWQGLKAATKKQKYEKISEKKMSTPVEVLCKGFPAEFAMYLNYCR
GLRFEEAPDYMYLRQLFRILFRTLNHQYDYTFDWTMLKQ
Ligand information
Ligand IDYOT
InChIInChI=1S/C20H16N4O4/c25-17-8-7-15(19(26)22-17)24-10-11-9-12(5-6-13(11)20(24)27)21-18-14-3-1-2-4-16(14)28-23-18/h1-6,9,15H,7-8,10H2,(H,21,23)(H,22,25,26)/t15-/m0/s1
InChIKeyAJUZTJBGJWQZFW-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1CC[C@H](N2Cc3cc(Nc4noc5ccccc45)ccc3C2=O)C(=O)N1
CACTVS 3.385O=C1CC[CH](N2Cc3cc(Nc4noc5ccccc45)ccc3C2=O)C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(no2)Nc3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(no2)Nc3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O
ACDLabs 12.01O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)Nc1noc2ccccc21
FormulaC20 H16 N4 O4
Name(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain8g66 Chain B Residue 502 [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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PDB8g66 Structure of ternary complex with molecular glue targeting CK1A for degradation by the CRL4CRBN ubiquitin ligase
Resolution3.45 Å
Binding residue
(original residue number in PDB)		K18 I35 N39 G40
Binding residue
(residue number reindexed from 1)		K9 I22 N26 G27
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0007030 Golgi organization
GO:0007165 signal transduction
GO:0007166 cell surface receptor signaling pathway
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0019082 viral protein processing
GO:0031670 cellular response to nutrient
GO:0032436 positive regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0035025 positive regulation of Rho protein signal transduction
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0045104 intermediate filament cytoskeleton organization
GO:0051301 cell division
GO:0090090 negative regulation of canonical Wnt signaling pathway
GO:1900226 negative regulation of NLRP3 inflammasome complex assembly
GO:1904263 positive regulation of TORC1 signaling
Cellular Component
GO:0000775 chromosome, centromeric region
GO:0000776 kinetochore
GO:0005634 nucleus
GO:0005694 chromosome
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005819 spindle
GO:0005829 cytosol
GO:0005847 mRNA cleavage and polyadenylation specificity factor complex
GO:0005856 cytoskeleton
GO:0005929 cilium
GO:0016020 membrane
GO:0016607 nuclear speck
GO:0030877 beta-catenin destruction complex
GO:0036064 ciliary basal body
GO:0042995 cell projection
GO:0045095 keratin filament

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g66, PDBe:8g66, PDBj:8g66
PDBsum8g66
PubMed
UniProtP48729|KC1A_HUMAN Casein kinase I isoform alpha (Gene Name=CSNK1A1)

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