Structure of PDB 3cn0 Chain B Binding Site BS01

Receptor Information
>3cn0 Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTN
Ligand information
Ligand IDLJ1
InChIInChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+
InChIKeyPAHKYLUYTGBFNW-CMDGGOBGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(\C=C\c2ccccc2)cc(C)c1O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)C=Cc2ccccc2
CACTVS 3.341Cc1cc(C=Cc2ccccc2)cc(C)c1O
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)\C=C\c2ccccc2
ACDLabs 10.04Oc2c(cc(\C=C\c1ccccc1)cc2C)C
FormulaC16 H16 O
Name2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol;
3,5-Dimethyl-4-hydroxystilbene
ChEMBLCHEMBL55960
DrugBankDB08100
ZINCZINC000029548831
PDB chain3cn0 Chain B Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cn0 Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		K15 L110 S117 T118
Binding residue
(residue number reindexed from 1)		K5 L100 S107 T108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.51,IC50=3.08uM
BindingDB: IC50=3080nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cn0, PDBe:3cn0, PDBj:3cn0
PDBsum3cn0
PubMed18811132
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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