Structure of PDB 3ims Chain A Binding Site BS01

Receptor Information
>3ims 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 IDIW2
InChIInChI=1S/C14H10Br2Cl2O/c15-10-6-8(7-11(16)14(10)19)4-5-9-12(17)2-1-3-13(9)18/h1-3,6-7,19H,4-5H2
InChIKeyZTXSVCNYFKOGBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Brc1cc(cc(Br)c1O)CCc2c(Cl)cccc2Cl
CACTVS 3.352Oc1c(Br)cc(CCc2c(Cl)cccc2Cl)cc1Br
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)Cl)CCc2cc(c(c(c2)Br)O)Br)Cl
FormulaC14 H10 Br2 Cl2 O
Name2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol
ChEMBLCHEMBL1233691
DrugBank
ZINCZINC000058649598
PDB chain3ims 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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PDB3ims 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)		K15 A108 A109 S117
Binding residue
(residue number reindexed from 1)		K5 A98 A99 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:3ims, PDBe:3ims, PDBj:3ims
PDBsum3ims
PubMed20043671
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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