Structure of PDB 3jzb Chain A Binding Site BS01

Receptor Information
>3jzb Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMEEMIRSLQQRPEPTPEEWDLIHIATEAHRSTNAQGSHWKQRRKFLP
DDIGQSPIVSMPDGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELP
CEDQIILLKGCCMEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLG
VVSDAIFELGKSLSAFNLDDTEVALLQAVLLMSTDRSGLLCVDKIEKSQE
AYLLAFEHYVNHRKHNIPHFWPKLLMKVTDLRMIGACHASRFLHMKVECP
TELFPPLFLEVFED
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 chain3jzb Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jzb Gaining ligand selectivity in thyroid hormone receptors via entropy.
Resolution2.007 Å
Binding residue
(original residue number in PDB)		F215 F218 I222 M256 M259 A263 R266 L276 S277 L292 H381
Binding residue
(residue number reindexed from 1)		F72 F75 I79 M113 M116 A120 R123 L133 S134 L149 H238
Annotation score1
Binding affinityMOAD: ic50~0.1nM
PDBbind-CN: -logKd/Ki=9.01,IC50=0.97nM
BindingDB: IC50=0.14nM
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:3jzb, PDBe:3jzb, PDBj:3jzb
PDBsum3jzb
PubMed19926848
UniProtP10827|THA_HUMAN Thyroid hormone receptor alpha (Gene Name=THRA)

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