Structure of PDB 8tnr Chain B Binding Site BS02

Receptor Information
>8tnr Chain B (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNIINFDTSLPTSHTYLGADMEEFHGRTLHDDDSCQVIPVLPQVMMILIP
GQTLPLQLFHPQEVSMVRNLIQKDRTFAVLAYSNVQEREAQFGTTAEIYA
YREEQDFGIEIVKVKAIGRQRFKVLELRTQSDGIQQAKVQILPECVLPST
MSAVQLESLNKCQIFPSKPVQCSYKWWQKYQKRKFHCANLTSWPRWLYSL
YDAETLMDRIKKQLREWDENLKDDSLPSNPIDFSYRVAACLPIDDVLRIQ
LLKIGSAIQRLRCELDIMNKCTSLCCKQCQETEITTKNEIFSLSLCGPMA
AYVNPHGYVHETLTVYKACNLNLIGRPSTEHSWFPGYAWTVAQCKICASH
IGWKFTATKKDMSPQKFWGLTRSALLPTIP
Ligand information
Ligand IDMIQ
InChIInChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1
InChIKeyCCCSRHUSXCBFJZ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)C4CCC(=O)NC4=O
ACDLabs 12.01O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1
OpenEye OEToolkits 2.0.7c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)[C@H]4CCC(=O)NC4=O
CACTVS 3.385O=C1CC[CH](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1
CACTVS 3.385O=C1CC[C@H](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1
FormulaC17 H17 N3 O5
Name2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINC
PDB chain8tnr 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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PDB8tnr Continuous evolution of compact protein degradation tags regulated by selective molecular glues
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N351 P352 H378 W380 W386 W400
Binding residue
(residue number reindexed from 1)		N304 P305 H331 W333 W339 W353
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tnr, PDBe:8tnr, PDBj:8tnr
PDBsum8tnr
PubMed38484051
UniProtQ96SW2|CRBN_HUMAN Protein cereblon (Gene Name=CRBN)

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