Structure of PDB 3imu Chain B Binding Site BS01

Receptor Information
>3imu 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 IDIW4
InChIInChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-8H,17-18H2/b5-4+
InChIKeyKYCYQIDURIMUDR-SNAWJCMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N)C=Cc2cc(c(c(c2)Br)N)Br
ACDLabs 11.02Brc1cc(cc(Br)c1N)\C=C\c2cccc(N)c2
CACTVS 3.352Nc1cccc(C=Cc2cc(Br)c(N)c(Br)c2)c1
CACTVS 3.352Nc1cccc(/C=C/c2cc(Br)c(N)c(Br)c2)c1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N)/C=C/c2cc(c(c(c2)Br)N)Br
FormulaC14 H12 Br2 N2
Name4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline
ChEMBLCHEMBL1233693
DrugBank
ZINCZINC000058649611
PDB chain3imu 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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PDB3imu A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L110 S117 T118
Binding residue
(residue number reindexed from 1)		L100 S107 T108
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:3imu, PDBe:3imu, PDBj:3imu
PDBsum3imu
PubMed20043671
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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