Structure of PDB 1nax Chain A Binding Site BS01

Receptor Information
>1nax Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPE
GGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCM
EIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSL
SSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYR
KHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
Ligand information
Ligand IDIH5
InChIInChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
InChIKeyOZYQIQVPUZANTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
OpenEye OEToolkits 1.7.6CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O)Cl
ACDLabs 12.01Clc2cc(cc(Cl)c2Oc1cc(c(O)cc1)C(C)C)CC(=O)O
FormulaC17 H16 Cl2 O4
Name{3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID;
3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]ACETIC ACID
ChEMBLCHEMBL41036
DrugBankDB03176
ZINCZINC000003816405
PDB chain1nax Chain A Residue 501 [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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PDB1nax Thyroid receptor ligands. 1. Agonist ligands selective for the thyroid receptor beta1.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F272 I275 I276 R282 M310 M313 L330 N331 H435 F455
Binding residue
(residue number reindexed from 1)		F62 I65 I66 R72 M100 M103 L120 N121 H225 F245
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.43,Ki=0.37uM
BindingDB: IC50=1.1nM,Ki=0.37nM,EC50=1.12nM
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:1nax, PDBe:1nax, PDBj:1nax
PDBsum1nax
PubMed12699376
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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