Structure of PDB 1nq0 Chain A Binding Site BS01

Receptor Information
>1nq0 Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAMEELQKSIGHKPEPTDEEWELIKTVTEAHVATNTQGSHWKQKRKFLPE
DIGQKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGC
CMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGM
SLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYIN
YRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEV
FED
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 chain1nq0 Chain A Residue 500 [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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PDB1nq0 Thyroid hormone receptor-beta mutations conferring hormone resistance and reduced corepressor release exhibit decreased stability in the N-terminal ligand-binding domain
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F269 F272 I276 M310 M313 A317 R320 L330 N331 L346 H435 M442
Binding residue
(residue number reindexed from 1)		F61 F64 I68 M102 M105 A109 R112 L122 N123 L138 H227 M234
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.32,IC50=0.048nM
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:1nq0, PDBe:1nq0, PDBj:1nq0
PDBsum1nq0
PubMed12511610
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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