Structure of PDB 8ve1 Chain B Binding Site BS01

Receptor Information
>8ve1 Chain B (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 ID1WZ
InChIInChI=1S/C19H21NO3/c1-12-7-14(8-13(2)18(12)21)5-6-15-9-16(19(22)23)11-17(10-15)20(3)4/h5-11,21H,1-4H3,(H,22,23)/b6-5+
InChIKeyBYKHVGHURSEPRX-AATRIKPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)O
CACTVS 3.385CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)O
CACTVS 3.385CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
ACDLabs 12.01O=C(O)c1cc(cc(N(C)C)c1)\C=C\c2cc(c(O)c(c2)C)C
FormulaC19 H21 N O3
Name3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid;
(E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid
ChEMBL
DrugBank
ZINCZINC000095921081
PDB chain8ve1 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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PDB8ve1 The conformational landscape of human transthyretin revealed by cryo-EM
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K15 S117
Binding residue
(residue number reindexed from 1)		K6 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:8ve1, PDBe:8ve1, PDBj:8ve1
PDBsum8ve1
PubMed
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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