Structure of PDB 4hjt Chain B Binding Site BS01

Receptor Information
>4hjt 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 ID18A
InChIInChI=1S/C19H21NO2/c1-4-18(21)20-17-9-7-15(8-10-17)5-6-16-11-13(2)19(22)14(3)12-16/h5-12,22H,4H2,1-3H3,(H,20,21)/b6-5+
InChIKeyXOQSZRKSZAGMSA-AATRIKPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C
ACDLabs 12.01O=C(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC
CACTVS 3.370CCC(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2
CACTVS 3.370CCC(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2
FormulaC19 H21 N O2
NameN-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide;
(E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionamide, bound form
ChEMBL
DrugBank
ZINCZINC000095921178
PDB chain4hjt 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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PDB4hjt Stilbene vinyl sulfonamides as fluorogenic sensors of and traceless covalent kinetic stabilizers of transthyretin that prevent amyloidogenesis.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K15 L17 E54 L110 S117 T118
Binding residue
(residue number reindexed from 1)		K6 L8 E45 L101 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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Biological Process
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Cellular Component
External links
PDB RCSB:4hjt, PDBe:4hjt, PDBj:4hjt
PDBsum4hjt
PubMed24180271
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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