Structure of PDB 4hju Chain B Binding Site BS01

Receptor Information
>4hju Chain B (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 ID16L
InChIInChI=1S/C19H19NO2/c1-4-18(21)20-17-7-5-6-15(12-17)8-9-16-10-13(2)19(22)14(3)11-16/h4-12,22H,1H2,2-3H3,(H,20,21)/b9-8+
InChIKeyDRLFABBDFNCSSQ-CMDGGOBGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=Cc2cccc(c2)NC(=O)C=C
CACTVS 3.370Cc1cc(C=Cc2cccc(NC(=O)C=C)c2)cc(C)c1O
CACTVS 3.370Cc1cc(\C=C\c2cccc(NC(=O)C=C)c2)cc(C)c1O
ACDLabs 12.01O=C(\C=C)Nc1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/c2cccc(c2)NC(=O)C=C
FormulaC19 H19 N O2
NameN-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000095921082
PDB chain4hju Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4hju Stilbene vinyl sulfonamides as fluorogenic sensors of and traceless covalent kinetic stabilizers of transthyretin that prevent amyloidogenesis.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		L17 T106 L110 S117
Binding residue
(residue number reindexed from 1)		L8 T97 L101 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4hju, PDBe:4hju, PDBj:4hju
PDBsum4hju
PubMed24180271
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

[Back to BioLiP]