Structure of PDB 3imy Chain A Binding Site BS01

Receptor Information
>3imy Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDI
GQKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCM
EIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSL
SSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYR
KHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
D
Ligand information
Ligand IDB72
InChIInChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
InChIKeyQNAZTOHXCZPOSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
OpenEye OEToolkits 1.6.1Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O
FormulaC20 H24 O4
Name{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
ChEMBLCHEMBL107400
DrugBankDB07425
ZINCZINC000013475083
PDB chain3imy Chain A Residue 462 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3imy Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		A279 R282 M310 M313 L330 N331 L346 H435 F455
Binding residue
(residue number reindexed from 1)		A69 R72 M100 M103 L120 N121 L136 H225 F245
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,Kd=0.2nM
BindingDB: Kd=0.1nM,Ki=0.32nM,EC50=2.82nM
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:3imy, PDBe:3imy, PDBj:3imy
PDBsum3imy
PubMed18237438
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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