Structure of PDB 7wmo Chain A Binding Site BS02

Receptor Information
>7wmo Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEAFSHFTKIITP
AITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETL
TLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLL
MSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDL
RMIGACHASRFLHMKCPTELFPPLFLEVF
Ligand information
Ligand ID9IW
InChIInChI=1S/C30H27FN2O8/c1-5-40-30-23-13-20(6-7-22(23)27(37)25(33-30)29(38)32-14-24(34)35)41-28-15(2)8-17(9-16(28)3)26(36)18-10-19(31)12-21(11-18)39-4/h6-13,37H,5,14H2,1-4H3,(H,32,38)(H,34,35)
InChIKeyDLRMKPITDQZMBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c(cc(cc3C)C(=O)c4cc(cc(c4)F)OC)C
CACTVS 3.385CCOc1nc(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)cc(OC)c4)cc12)C(=O)NCC(O)=O
FormulaC30 H27 F N2 O8
Name2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBLCHEMBL5181604
DrugBank
ZINC
PDB chain7wmo 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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PDB7wmo Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		F269 F272 T273 I275 I276 R282 M313 S314 R316 A317 L330 N331 I353 M442 L450 F451 F455
Binding residue
(residue number reindexed from 1)		F41 F44 T45 I47 I48 R54 M85 S86 R88 A89 L102 N103 I125 M214 L220 F221 F225
Annotation score1
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
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Biological Process
External links
PDB RCSB:7wmo, PDBe:7wmo, PDBj:7wmo
PDBsum7wmo
PubMed35507418
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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