Structure of PDB 2fbr Chain B Binding Site BS01

Receptor Information
>2fbr Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVT
Ligand information
Ligand ID44C
InChIInChI=1S/C30H27NO6/c32-29(33)23-9-7-21(8-10-23)22-11-15-25(16-12-22)36-19-3-4-20-37-26-17-13-24(14-18-26)31-28-6-2-1-5-27(28)30(34)35/h1-2,5-18,31H,3-4,19-20H2,(H,32,33)(H,34,35)
InChIKeyPBSDQYSNDJNJGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
ACDLabs 10.04O=C(O)c1ccc(cc1)c4ccc(OCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O
FormulaC30 H27 N O6
Name4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-BIPHENYL-4-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000016052021
PDB chain2fbr Chain A Residue 173 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fbr Synthesis and characterization of potent bivalent amyloidosis inhibitors that bind prior to transthyretin tetramerization.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 S117
Binding residue
(residue number reindexed from 1)		K6 L8 A99 S108
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:2fbr, PDBe:2fbr, PDBj:2fbr
PDBsum2fbr
PubMed14583036
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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