Structure of PDB 7wml Chain A Binding Site BS02

Receptor Information
>7wml Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPEPTDEEWELIKTVTEAHVATNAQGWKQKRKFLPKVDLEAFSHFTKIIT
PAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESET
LTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVL
LMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTD
LRMIGACHASRFLHMPTELFPPLFLEVF
Ligand information
Ligand ID9IQ
InChIInChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35)
InChIKeyUXSXEVSQLAGZML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(C)c4)cc12
OpenEye OEToolkits 2.0.7CCOc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c(cc(cc3C)C(=O)c4cc(cc(c4)C)C)C
FormulaC31 H30 N2 O7
Name2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBLCHEMBL5204264
DrugBank
ZINC
PDB chain7wml 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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PDB7wml Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		F269 F272 I276 A279 R282 M313 S314 R316 L330 N331 L341 G345 L346 I353 H435 R438 F451 F455
Binding residue
(residue number reindexed from 1)		F42 F45 I49 A52 R55 M86 S87 R89 L103 N104 L114 G118 L119 I126 H208 R211 F220 F224
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7wml, PDBe:7wml, PDBj:7wml
PDBsum7wml
PubMed35507418
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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