Structure of PDB 8hej Chain B Binding Site BS01

Receptor Information
>8hej 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]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTN
Ligand information
Ligand IDXHF
InChIInChI=1S/C13H12Br2N2O/c1-7-10(8(2)17-16-7)4-3-9-5-11(14)13(18)12(15)6-9/h3-6,18H,1-2H3,(H,16,17)/b4-3+
InChIKeyXZGHAJHJHNISEB-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C)/C=C/c2cc(c(c(c2)Br)O)Br
CACTVS 3.385Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2
ACDLabs 12.01Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
CACTVS 3.385Cc1[nH]nc(C)c1C=Cc2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C)C=Cc2cc(c(c(c2)Br)O)Br
FormulaC13 H12 Br2 N2 O
Name2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
ChEMBL
DrugBank
ZINC
PDB chain8hej 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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PDB8hej Crystal structure of Transthyretin in complex with a covalent inhibitor trans-styrylpyrazole
Resolution1.54 Å
Binding residue
(original residue number in PDB)		K15 L17 L110 S117
Binding residue
(residue number reindexed from 1)		K5 L7 L100 S107
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:8hej, PDBe:8hej, PDBj:8hej
PDBsum8hej
PubMed
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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