Structure of PDB 4lnw Chain A Binding Site BS02

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 502 [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)		Q342 L368 V371 R375
Binding residue
(residue number reindexed from 1)		Q198 L224 V227 R231
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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