Structure of PDB 1tha Chain B Binding Site BS01

Receptor Information
>1tha Chain B (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand IDT33
InChIInChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
InChIKeyCPCJBZABTUOGNM-LBPRGKRZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)O
CACTVS 3.341N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc2ccc(c(c2)I)O
CACTVS 3.341N[CH](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
FormulaC15 H13 I2 N O4
Name3,3'-DEIODO-THYROXINE
ChEMBLCHEMBL1236140
DrugBank
ZINCZINC000016051523
PDB chain1tha Chain B Residue 130 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tha Mechanism of molecular recognition. Structural aspects of 3,3'-diiodo-L-thyronine binding to human serum transthyretin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A108 L110 S117 T118
Binding residue
(residue number reindexed from 1)		A99 L101 S108 T109
Annotation score1
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:1tha, PDBe:1tha, PDBj:1tha
PDBsum1tha
PubMed1730601
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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