Structure of PDB 3p3s Chain A Binding Site BS01

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 128 [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)		K15 L17
Binding residue
(residue number reindexed from 1)		K5 L7
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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