Structure of PDB 2f8i Chain A Binding Site BS01

Receptor Information
>2f8i 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]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand ID205
InChIInChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
InChIKeyXVNRKPCHMYOPPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc2nc(oc2c1)c3c(Cl)cccc3Cl
ACDLabs 10.04Clc3cccc(Cl)c3c1nc2ccc(cc2o1)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)c2nc3ccc(cc3o2)C(=O)O)Cl
FormulaC14 H7 Cl2 N O3
Name2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID
ChEMBLCHEMBL1229789
DrugBankDB06907
ZINC
PDB chain2f8i Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f8i Benzoxazoles as transthyretin amyloid fibril inhibitors: synthesis, evaluation, and mechanism of action
Resolution1.541 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 A109 L110 S117
Binding residue
(residue number reindexed from 1)		K6 L8 A99 A100 L101 S108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.26,Kd=55nM
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:2f8i, PDBe:2f8i, PDBj:2f8i
PDBsum2f8i
PubMed12820260
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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