Structure of PDB 3ipb Chain A Binding Site BS01

Receptor Information
>3ipb 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]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand IDJZD
InChIInChI=1S/C37H38Cl4N2O6/c38-28-20-24(42-32-16-10-8-14-26(32)36(44)45)21-29(39)34(28)48-18-12-6-4-2-1-3-5-7-13-19-49-35-30(40)22-25(23-31(35)41)43-33-17-11-9-15-27(33)37(46)47/h8-11,14-17,20-23,42-43H,1-7,12-13,18-19H2,(H,44,45)(H,46,47)
InChIKeyGZMGFINVSIBSLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Clc3cc(cc(Cl)c3OCCCCCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl
CACTVS 3.352OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
FormulaC37 H38 Cl4 N2 O6
Name2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
ChEMBL
DrugBank
ZINCZINC000098209059
PDB chain3ipb 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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PDB3ipb Trapping of palindromic ligands within native transthyretin prevents amyloid formation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L17 A108 S117 T119
Binding residue
(residue number reindexed from 1)		L8 A99 S108 T110
Annotation score1
Binding affinityMOAD: ic50=0.2uM
PDBbind-CN: -logKd/Ki=6.70,IC50=0.2uM
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
View graph for
Cellular Component
External links
PDB RCSB:3ipb, PDBe:3ipb, PDBj:3ipb
PDBsum3ipb
PubMed21059958
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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