Structure of PDB 3jzc Chain A Binding Site BS01

Receptor Information
>3jzc Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIG
QVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEI
MSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSS
FNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKH
HVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
Ligand information
Ligand ID4HY
InChIInChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyUOWZUVNAGUAEQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O
CACTVS 3.341OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O
FormulaC14 H9 I3 O4
Name[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID
ChEMBLCHEMBL41632
DrugBankDB03604
ZINCZINC000004217580
PDB chain3jzc Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jzc Gaining ligand selectivity in thyroid hormone receptors via entropy.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F269 F272 I276 A279 M313 L330 N331 L346 H435 F455
Binding residue
(residue number reindexed from 1)		F57 F60 I64 A67 M101 L118 N119 L134 H223 F243
Annotation score1
Binding affinityMOAD: ic50~1nM
PDBbind-CN: -logKd/Ki=8.53,IC50=2.94nM
BindingDB: IC50=0.0407nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:3jzc, PDBe:3jzc, PDBj:3jzc
PDBsum3jzc
PubMed19926848
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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