Structure of PDB 4lnw Chain A Binding Site BS01

Receptor Information
>4lnw Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMEEMIRSLQQRPEPTPEEWDLIHIATEAHRSTNAQGSHWKQRRKFLPD
DIGQSPIVSMPDGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELPC
EDQIILLKGCCMEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLGV
VSDAIFELGKSLSAFNLDDTEVALLQAVLLMSTDRSGLLCVDKIEKSQEA
YLLAFEHYVNHRKHNIPHFWPKLLMKVTDLRMIGACHASRFLHMKVECPT
ELFPPLFLEVFED
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 chain4lnw 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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PDB4lnw Identification of a new hormone-binding site on the surface of thyroid hormone receptor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F215 F218 I222 R228 M256 M259 R262 L276 S277 L292 H381 F401
Binding residue
(residue number reindexed from 1)		F71 F74 I78 R84 M112 M115 R118 L132 S133 L148 H237 F257
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.04,Kd=90.9nM
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:4lnw, PDBe:4lnw, PDBj:4lnw
PDBsum4lnw
PubMed24552590
UniProtP10827|THA_HUMAN Thyroid hormone receptor alpha (Gene Name=THRA)

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