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Structure of PDB 4tqp Chain B Binding Site BS01

Receptor Information
>4tqp Chain B (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand ID48R
InChIInChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyFRTXAYQPEDIBAD-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C
OpenEye OEToolkits 1.9.2C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C
CACTVS 3.385C[CH](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(NC(=O)C(C)CO\N=C3/c1ccccc1c2c3cccc2)C
CACTVS 3.385C[C@H](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O
FormulaC18 H18 N2 O4 S
Name(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide
ChEMBL
DrugBank
ZINCZINC000263620436
PDB chain4tqp Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tqp X-ray crystal structure and activity of fluorenyl-based compounds as transthyretin fibrillogenesis inhibitors.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 A109 L110 S117 T118 T119
Binding residue
(residue number reindexed from 1)		K6 L8 A99 A100 L101 S108 T109 T110
Annotation score1
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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Biological Process
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Cellular Component
External links
PDB RCSB:4tqp, PDBe:4tqp, PDBj:4tqp
PDBsum4tqp
PubMed26235916
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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