Structure of PDB 3nes Chain A Binding Site BS01

Receptor Information
>3nes Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand IDB72
InChIInChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
InChIKeyQNAZTOHXCZPOSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
OpenEye OEToolkits 1.6.1Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O
FormulaC20 H24 O4
Name{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
ChEMBLCHEMBL107400
DrugBankDB07425
ZINCZINC000013475083
PDB chain3nes Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nes The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		K15 L17 E54 A108 A109 L110
Binding residue
(residue number reindexed from 1)		K6 L8 E45 A99 A100 L101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.62,Kd=2.4uM
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:3nes, PDBe:3nes, PDBj:3nes
PDBsum3nes
PubMed20937391
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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