Structure of PDB 3cn1 Chain A Binding Site BS01

Receptor Information
>3cn1 Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTNP
Ligand information
Ligand IDLJ2
InChIInChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+
InChIKeyWMVYUPRIADVLTH-VOTSOKGWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)\C=C\c2cc(c(c(c2)Br)O)Br
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=Cc2cc(c(c(c2)Br)O)Br
CACTVS 3.341Oc1c(Br)cc(\C=C\c2ccccc2)cc1Br
ACDLabs 10.04Brc1cc(cc(Br)c1O)\C=C\c2ccccc2
CACTVS 3.341Oc1c(Br)cc(C=Cc2ccccc2)cc1Br
FormulaC14 H10 Br2 O
Name2,6-dibromo-4-[(E)-2-phenylethenyl]phenol;
3,5-Dibromo-4-hydroxystilbene
ChEMBLCHEMBL450995
DrugBankDB08101
ZINCZINC000040836561
PDB chain3cn1 Chain A Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cn1 Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		K15 L17 S117
Binding residue
(residue number reindexed from 1)		K5 L7 S107
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:3cn1, PDBe:3cn1, PDBj:3cn1
PDBsum3cn1
PubMed18811132
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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