Structure of PDB 3imr Chain B Binding Site BS01

Receptor Information
>3imr Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTN
Ligand information
Ligand IDIW1
InChIInChI=1S/C14H8Br2Cl2O/c15-10-6-8(7-11(16)14(10)19)4-5-9-12(17)2-1-3-13(9)18/h1-7,19H/b5-4+
InChIKeyRLPYELPZSFVXBH-SNAWJCMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)Cl)C=Cc2cc(c(c(c2)Br)O)Br)Cl
CACTVS 3.352Oc1c(Br)cc(/C=C/c2c(Cl)cccc2Cl)cc1Br
ACDLabs 11.02Brc1cc(cc(Br)c1O)\C=C\c2c(Cl)cccc2Cl
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)Cl)/C=C/c2cc(c(c(c2)Br)O)Br)Cl
CACTVS 3.352Oc1c(Br)cc(C=Cc2c(Cl)cccc2Cl)cc1Br
FormulaC14 H8 Br2 Cl2 O
Name2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol
ChEMBLCHEMBL1233690
DrugBank
ZINCZINC000058649597
PDB chain3imr 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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PDB3imr A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110 S117
Binding residue
(residue number reindexed from 1)		K5 L7 A98 L100 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:3imr, PDBe:3imr, PDBj:3imr
PDBsum3imr
PubMed20043671
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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