Structure of PDB 3p3t Chain B Binding Site BS01

Receptor Information
>3p3t Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTN
Ligand information
Ligand ID3M3
InChIInChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
InChIKeySIXWAFDHGGAHMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc2ccccc2OCCCc1c(nnc1C)C
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)C)CCCOc2ccccc2F
CACTVS 3.370Cc1[nH]nc(C)c1CCCOc2ccccc2F
FormulaC14 H17 F N2 O
Name4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
ChEMBLCHEMBL3695460
DrugBank
ZINCZINC000002494502
PDB chain3p3t Chain B Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p3t Potent kinetic stabilizers that prevent transthyretin-mediated cardiomyocyte proteotoxicity.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K15 A108 L110 S117
Binding residue
(residue number reindexed from 1)		K5 A98 L100 S107
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,Kd=57.91nM
BindingDB: IC50=296nM,Kd=320nM
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:3p3t, PDBe:3p3t, PDBj:3p3t
PDBsum3p3t
PubMed21865539
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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