Structure of PDB 7wmg Chain A Binding Site BS02

Receptor Information
>7wmg Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPEPTDEEWELIKTVTEAHVATNAQSHKQKRKFLDLEAFSHFTKIITPAI
TRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTL
NGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMS
SDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRM
IGACHASFLHMKPTELFPPLFLEVF
Ligand information
Ligand ID9IF
InChIInChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)
InChIKeyNUAFQTOBMYYSNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)Oc4ccccc4
FormulaC25 H20 N2 O7
Name2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBLCHEMBL5207720
DrugBank
ZINC
PDB chain7wmg 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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PDB7wmg Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
Resolution2.93 Å
Binding residue
(original residue number in PDB)		F272 I275 I276 R282 M310 M313 R316 L330 N331 L346 C434
Binding residue
(residue number reindexed from 1)		F42 I45 I46 R52 M80 M83 R86 L100 N101 L116 C204
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:7wmg, PDBe:7wmg, PDBj:7wmg
PDBsum7wmg
PubMed35507418
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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