Structure of PDB 8g66 Chain B Binding Site BS02

Receptor Information
>8g66 Chain B (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INFDTSLPTSHTYLGADMEEFHGRTLHDDDSCQVIPVLPQVMMILIPGQT
LPLQLFHPQEVSMVRNLIQKDRTFAVLAYSNVQEREAQFGTTAEIYAYRE
EQDFGIEIVKVKAIGRQRFKVLELRTQSDGIQQAKVQILPECVLPSTMSA
VQLESLNKCQIFPSYKWWQKYQKRKFHCANLTSWPRWLYSLYDAETLMDR
IKKQLREWDENLKDDSLPSNPIDFSYRVAACLPIDDVLRIQLLKIGSAIQ
RLRCELDIMNKCTSLCCKQCQETEITTKNEIFSLSLCGPMAAYVNPHGYV
HETLTVYKACNLNLIGRPSTEHSWFPGYAWTVAQCKICASHIGWKFTATK
KDMSPQKFWGLTRSALLPTIPD
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)		N351 P352 H353 E377 H378 S379 W380 W386 W400 F402
Binding residue
(residue number reindexed from 1)		N295 P296 H297 E321 H322 S323 W324 W330 W344 F346
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0044325 transmembrane transporter binding
GO:0046872 metal ion binding
Biological Process
GO:0016567 protein ubiquitination
GO:0030177 positive regulation of Wnt signaling pathway
GO:0031333 negative regulation of protein-containing complex assembly
GO:0031334 positive regulation of protein-containing complex assembly
GO:0034766 negative regulation of monoatomic ion transmembrane transport
GO:0035641 locomotory exploration behavior
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:1902607 negative regulation of large conductance calcium-activated potassium channel activity
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0031464 Cul4A-RING E3 ubiquitin ligase complex
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8g66, PDBe:8g66, PDBj:8g66
PDBsum8g66
PubMed
UniProtQ96SW2|CRBN_HUMAN Protein cereblon (Gene Name=CRBN)

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