Structure of PDB 3cfn Chain B Binding Site BS01

Receptor Information
>3cfn 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 ID2AN
InChIInChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
InChIKeyFWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23
CACTVS 3.370O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
OpenEye OEToolkits 1.7.0c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
FormulaC16 H13 N O3 S
Name8-ANILINO-1-NAPHTHALENE SULFONATE
ChEMBLCHEMBL285527
DrugBankDB04474
ZINCZINC000001532216
PDB chain3cfn 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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PDB3cfn Identification of a novel ligand binding motif in the transthyretin channel.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		K15 V16 L17
Binding residue
(residue number reindexed from 1)		K6 V7 L8
Annotation score1
Binding affinityMOAD: Kd=4.3uM
PDBbind-CN: -logKd/Ki=5.00,Kd=10uM
BindingDB: Kd=1100nM
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:3cfn, PDBe:3cfn, PDBj:3cfn
PDBsum3cfn
PubMed19954984
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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