Structure of PDB 7wmj Chain A Binding Site BS02

Receptor Information
>7wmj 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]
KPEPTDEEWELIKTVTEAHVATNAQGHWKQKRKFLPDLEAFSHFTKIITP
AITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETL
TLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLL
MSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDL
RMIGACHASRFLHMKCPTELFPPLFLEVF
Ligand information
Ligand ID9IL
InChIInChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32)
InChIKeyZURHRNFVXRVJAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4
FormulaC28 H24 N2 O7
Name2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBLCHEMBL5178553
DrugBank
ZINC
PDB chain7wmj 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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PDB7wmj Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		F269 F272 I276 A279 R282 M313 S314 R316 L330 G344 G345 L346 H435 R438 F439 M442 F455
Binding residue
(residue number reindexed from 1)		F41 F44 I48 A51 R54 M85 S86 R88 L102 G116 G117 L118 H207 R210 F211 M214 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
View graph for
Biological Process
External links
PDB RCSB:7wmj, PDBe:7wmj, PDBj:7wmj
PDBsum7wmj
PubMed35507418
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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