Structure of PDB 4ac4 Chain B Binding Site BS01

Receptor Information
>4ac4 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 IDHKA
InChIInChI=1S/C14H12O4/c1-17-13-9-10(14(15)16)7-8-12(13)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKeyBHLHNTNYVDUKFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Oc2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2COc1cc(ccc1Oc2ccccc2)C(=O)O
ACDLabs 12.01O=C(O)c2cc(OC)c(Oc1ccccc1)cc2
FormulaC14 H12 O4
Name3-METHOXY-4-PHENOXYBENZOIC ACID
ChEMBLCHEMBL392872
DrugBank
ZINCZINC000028871023
PDB chain4ac4 Chain B Residue 1125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ac4 Crystallographic Study of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity between Two Thyroxine Binding Sites.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K15 L17
Binding residue
(residue number reindexed from 1)		K6 L8
Annotation score1
Binding affinityBindingDB: IC50=41000nM
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:4ac4, PDBe:4ac4, PDBj:4ac4
PDBsum4ac4
PubMed22973437
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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