Structure of PDB 5jiq Chain B Binding Site BS01

Receptor Information
>5jiq 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
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand ID27M
InChIInChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
InChIKeyWXNRYSGJLQFHBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O
CACTVS 3.385Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O
ACDLabs 12.01O=C(c1ccc(O)cc1O)c2ccc(O)cc2O
FormulaC13 H10 O5
Namebis(2,4-dihydroxyphenyl)methanone
ChEMBLCHEMBL3185091
DrugBank
ZINCZINC000000039103
PDB chain5jiq Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jiq Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		L17 S117 T118
Binding residue
(residue number reindexed from 1)		L8 S108 T109
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.40,IC50=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:5jiq, PDBe:5jiq, PDBj:5jiq
PDBsum5jiq
PubMed27668830
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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