Structure of PDB 3ipe Chain B Binding Site BS01

Receptor Information
>3ipe Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand IDJZE
InChIInChI=1S/C33H30Cl4N2O6/c34-24-16-20(38-28-12-6-4-10-22(28)32(40)41)17-25(35)30(24)44-14-8-2-1-3-9-15-45-31-26(36)18-21(19-27(31)37)39-29-13-7-5-11-23(29)33(42)43/h4-7,10-13,16-19,38-39H,1-3,8-9,14-15H2,(H,40,41)(H,42,43)
InChIKeyPVJQFPTYHVNSAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl
ACDLabs 11.02Clc3cc(cc(Cl)c3OCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O
FormulaC33 H30 Cl4 N2 O6
Name2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
ChEMBLCHEMBL1233782
DrugBank
ZINCZINC000058649755
PDB chain3ipe 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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PDB3ipe Trapping of palindromic ligands within native transthyretin prevents amyloid formation.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L17 A108 S117
Binding residue
(residue number reindexed from 1)		L8 A99 S108
Annotation score1
Binding affinityMOAD: ic50=0.15uM
PDBbind-CN: -logKd/Ki=6.82,IC50=0.15uM
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:3ipe, PDBe:3ipe, PDBj:3ipe
PDBsum3ipe
PubMed21059958
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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