Structure of PDB 3cft Chain B Binding Site BS01

Receptor Information
>3cft 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 ID5NS
InChIInChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)
InChIKeyDQNAQOYOSRJXFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1cccc2c1cccc2[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)c1cccc2c1cccc2N
OpenEye OEToolkits 1.5.0c1cc2c(cccc2S(=O)(=O)O)c(c1)N
FormulaC10 H9 N O3 S
Name5-aminonaphthalene-1-sulfonic acid
ChEMBLCHEMBL589370
DrugBankDB07176
ZINCZINC000001683633
PDB chain3cft Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cft Identification of a novel ligand binding motif in the transthyretin channel.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L17 A108 L110
Binding residue
(residue number reindexed from 1)		L8 A99 L101
Annotation score1
Binding affinityMOAD: Kd=64uM
PDBbind-CN: -logKd/Ki=4.19,Kd=64uM
BindingDB: Kd=64000nM
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:3cft, PDBe:3cft, PDBj:3cft
PDBsum3cft
PubMed19954984
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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