Structure of PDB 1q4x Chain A Binding Site BS01

Receptor Information
>1q4x Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPGKVDLEAFSHF
TKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYD
PESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVAL
LQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLL
MKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED
Ligand information
Ligand IDG24
InChIInChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
InChIKeyJYHIGYLGYNCMGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(OCC(O)=O)cc(C)c1Cc2ccc(O)c(Cc3ccccc3)c2
ACDLabs 10.04O=C(O)COc1cc(c(c(c1)C)Cc2ccc(O)c(c2)Cc3ccccc3)C
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Cc2ccc(c(c2)Cc3ccccc3)O)C)OCC(=O)O
FormulaC24 H24 O4
Name[4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETIC ACID;
GC-24
ChEMBL
DrugBankDB03788
ZINC
PDB chain1q4x Chain A Residue 462 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1q4x Ligand selectivity by seeking hydrophobicity in thyroid hormone receptor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F269 F272 T273 L330 N331 L346 H435 F451 F455
Binding residue
(residue number reindexed from 1)		F47 F50 T51 L108 N109 L124 H213 F229 F233
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.48,Kd=0.33nM
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:1q4x, PDBe:1q4x, PDBj:1q4x
PDBsum1q4x
PubMed14673100
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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