Structure of PDB 3gs0 Chain B Binding Site BS01

Receptor Information
>3gs0 Chain B (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSRRYTIAALL
SPYSYSTTAVVT
Ligand information
Ligand ID6BD
InChIInChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyZHFDVDMCVXUGGF-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)O
ACDLabs 10.04O=C(O)C(C)CO\N=C3/c1ccccc1c2c3cccc2
OpenEye OEToolkits 1.5.0C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O
CACTVS 3.341C[CH](CON=C1c2ccccc2c3ccccc13)C(O)=O
CACTVS 3.341C[C@@H](CON=C1c2ccccc2c3ccccc13)C(O)=O
FormulaC17 H15 N O3
Name(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid;
(S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid
ChEMBL
DrugBankDB07201
ZINCZINC000053682981
PDB chain3gs0 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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PDB3gs0 Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110
Binding residue
(residue number reindexed from 1)		K6 L8 A97 L99
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:3gs0, PDBe:3gs0, PDBj:3gs0
PDBsum3gs0
PubMed19621084
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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