Structure of PDB 7wmn Chain A Binding Site BS02

Receptor Information
>7wmn Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDLEAFSHFTKI
ITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPES
ETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQA
VLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKV
TDLRMIGACHASRFLHMKCPTELFPPLFLEVF
Ligand information
Ligand ID9IT
InChIInChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33)
InChIKeyMXIPXHVKKFYVCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12
FormulaC29 H26 N2 O7
Name2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBLCHEMBL5173831
DrugBank
ZINC
PDB chain7wmn 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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PDB7wmn Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		F269 F272 T273 I275 I276 R282 M310 M313 S314 R316 L330 N331 L346 M442 F451 P452 F455
Binding residue
(residue number reindexed from 1)		F44 F47 T48 I50 I51 R57 M85 M88 S89 R91 L105 N106 L121 M217 F224 P225 F228
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:7wmn, PDBe:7wmn, PDBj:7wmn
PDBsum7wmn
PubMed35507418
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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