Structure of PDB 3gws Chain X Binding Site BS01

Receptor Information
>3gws Chain X (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIG
VDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIM
SLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSF
NLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHV
THFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
Ligand information
Ligand IDT3
InChIInChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKeyAUYYCJSJGJYCDS-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O
CACTVS 3.341N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
CACTVS 3.341N[CH](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
FormulaC15 H12 I3 N O4
Name3,5,3'TRIIODOTHYRONINE;
T3;
THYROID HORMONE;
LIOTHYRONINE
ChEMBLCHEMBL1544
DrugBankDB00279
ZINCZINC000003830999
PDB chain3gws Chain X 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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PDB3gws Structural rearrangements in the thyroid hormone receptor hinge domain and their putative role in the receptor function
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F272 I276 A279 R282 M310 M313 R316 L330 N331 L346 H435 F455
Binding residue
(residue number reindexed from 1)		F59 I63 A66 R69 M97 M100 R103 L117 N118 L133 H221 F241
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=10.09,Kd=0.081nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gws, PDBe:3gws, PDBj:3gws
PDBsum3gws
PubMed16781732
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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