Structure of PDB 1nav Chain A Binding Site BS01

Receptor Information
>1nav 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]
HMEEMIRSLQQRPEPTPEEWDLIHIATEAHRSTNAKQRRKFLPDDIGQSP
DGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELPCEDQIILLKGCC
MEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLGVVSDAIFELGKS
LSAFNLDDTEVALLQAVLLMSTDRSGLLCVDKIEKSQEAYLLAFEHYVNH
RKHNIPHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVF
EDQ
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 chain1nav Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nav Thyroid receptor ligands. 1. Agonist ligands selective for the thyroid receptor beta1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F218 I222 A225 M256 M259 L276 S277 G290 L292 H381 M388 F401
Binding residue
(residue number reindexed from 1)		F63 I67 A70 M101 M104 L121 S122 G135 L137 H226 M233 F246
Annotation score1
Binding affinityBindingDB: IC50=25nM,Ki=7.18nM,EC50=11nM
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:1nav, PDBe:1nav, PDBj:1nav
PDBsum1nav
PubMed12699376
UniProtP10827|THA_HUMAN Thyroid hormone receptor alpha (Gene Name=THRA)

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