Structure of PDB 4i85 Chain A Binding Site BS01

Receptor Information
>4i85 Chain A (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 IDH50
InChIInChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
InChIKeyLIYLTQQDABRNRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl
CACTVS 3.370OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.7.6c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O)Cl)Cl
FormulaC16 H11 Cl2 F O2
Name1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
ChEMBLCHEMBL196945
DrugBankDB16825
ZINCZINC000003986651
PDB chain4i85 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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PDB4i85 Structural evidence for native state stabilization of a conformationally labile amyloidogenic transthyretin variant by fibrillogenesis inhibitors.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		K15 L17 S117 T118
Binding residue
(residue number reindexed from 1)		K6 L8 S108 T109
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:4i85, PDBe:4i85, PDBj:4i85
PDBsum4i85
PubMed23792159
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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