Structure of PDB 6e78 Chain A Binding Site BS01

Receptor Information
>6e78 Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAAADTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand ID1FL
InChIInChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
InChIKeyHUPFGZXOMWLGNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
ACDLabs 10.04O=C(O)c1cc(ccc1O)c2ccc(F)cc2F
FormulaC13 H8 F2 O3
Name5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID;
Diflunisal
ChEMBLCHEMBL898
DrugBankDB00861
ZINCZINC000000020243
PDB chain6e78 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e78 Structural Variants of Transthyretin
Resolution1.499 Å
Binding residue
(original residue number in PDB)		L17 A108 L110 S117
Binding residue
(residue number reindexed from 1)		L8 A99 L101 S108
Annotation score1
Binding affinityBindingDB: IC50=12000nM,Kd=407nM,EC50=5600nM
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:6e78, PDBe:6e78, PDBj:6e78
PDBsum6e78
PubMed
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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