Structure of PDB 2pin Chain A Binding Site BS01

Receptor Information
>2pin Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPGGKVD
LEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSL
RAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFRLGMSLSSFNL
DDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVT
HFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
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 chain2pin Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pin Structural insight into the mode of action of a direct inhibitor of coregulator binding to the thyroid hormone receptor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F269 F272 I276 A317 R320 L330 N331 H435
Binding residue
(residue number reindexed from 1)		F54 F57 I61 A102 R105 L115 N116 H220
Annotation score1
Binding affinityBindingDB: 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:2pin, PDBe:2pin, PDBj:2pin
PDBsum2pin
PubMed17823305
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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