Structure of PDB 1r6g Chain A Binding Site BS01

Receptor Information
>1r6g Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELQKSIGKKPEPTDEEWELIKTVTEAHVATNARKFLPEDIGQVDLEAFSH
FTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRY
DPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVA
LLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKL
LMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
Ligand information
Ligand ID442
InChIInChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2
InChIKeyKIRQJXNQGZAKGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[CH](O)NCCc3ccccc3)c(Br)c1
ACDLabs 10.04Brc3cc(cc(Br)c3Oc1cc(c(O)cc1)C(O)NCCc2ccccc2)CC(O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br)O
CACTVS 3.341OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[C@@H](O)NCCc3ccccc3)c(Br)c1
FormulaC23 H23 Br2 N O5
Name2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL;
[3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)-PHENYL]-ACETIC ACID
ChEMBL
DrugBankDB02106
ZINC
PDB chain1r6g Chain A 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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PDB1r6g Thyroid receptor ligands. Part 2: Thyromimetics with improved selectivity for the thyroid hormone receptor beta.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F272 I276 A279 R282 M313 R320 L330 N331 G345 L346 H435 R438 F439 M442 F455
Binding residue
(residue number reindexed from 1)		F51 I55 A58 R61 M92 R99 L109 N110 G124 L125 H214 R217 F218 M221 F234
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.21,IC50=0.62nM
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:1r6g, PDBe:1r6g, PDBj:1r6g
PDBsum1r6g
PubMed15177471
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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