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Structure of PDB 4tqp Chain A Binding Site BS01

Receptor Information
>4tqp Chain A (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 A 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 P24 S52
Binding residue
(residue number reindexed from 1)		K6 L8 P15 S43
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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Molecular Function
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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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