Structure of PDB 1tha Chain A Binding Site BS01

Receptor Information
>1tha Chain A (length=118) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNPKE
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 A 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)		K15 T106 A108 L110 S117 T118 T119
Binding residue
(residue number reindexed from 1)		K6 T97 A99 L101 S108 T109 T110
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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