Structure of PDB 6e70 Chain B Binding Site BS01

Receptor Information
>6e70 Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
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 chain6e70 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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PDB6e70 Structural Variants of Transthyretin
Resolution1.992 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 A109 L110 S117 T118
Binding residue
(residue number reindexed from 1)		K6 L8 A99 A100 L101 S108 T109
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:6e70, PDBe:6e70, PDBj:6e70
PDBsum6e70
PubMed
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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