Structure of PDB 3p3s Chain A Binding Site BS02

Receptor Information
>3p3s Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTNP
Ligand information
Ligand ID3M2
InChIInChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-
InChIKeyXBSUMZSVMPLGBU-YWEYNIOJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C
OpenEye OEToolkits 1.7.0CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N
CACTVS 3.370CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N
OpenEye OEToolkits 1.7.0CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C1N
CACTVS 3.370CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)N
FormulaC11 H9 Br2 N3 O2
Name(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
ChEMBLCHEMBL3695463
DrugBank
ZINCZINC000005022575
PDB chain3p3s Chain A Residue 129 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p3s Potent kinetic stabilizers that prevent transthyretin-mediated cardiomyocyte proteotoxicity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V65 E66 N98 D99 S100 G101 P102
Binding residue
(residue number reindexed from 1)		V55 E56 N88 D89 S90 G91 P92
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.59,Kd=26nM
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:3p3s, PDBe:3p3s, PDBj:3p3s
PDBsum3p3s
PubMed21865539
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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