Structure of PDB 7wlx Chain A Binding Site BS02

Receptor Information
>7wlx Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPDLEAFSHFTKIIT
PAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESET
LTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVL
LMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTD
LRMIGACHASRFLHMKCPTELFPPLFLEVF
Ligand information
Ligand ID9GC
InChIInChI=1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)
InChIKeyDFTJBCOEWZOUPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)Cc4ccccc4
FormulaC26 H22 N2 O6
Name2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid
ChEMBLCHEMBL5193673
DrugBank
ZINC
PDB chain7wlx Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wlx Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		F269 F272 I275 I276 A279 R282 M310 M313 S314 R316 A317 L330 N331 G345 L346 H435 R438 F439 F455
Binding residue
(residue number reindexed from 1)		F42 F45 I48 I49 A52 R55 M83 M86 S87 R89 A90 L103 N104 G118 L119 H208 R211 F212 F226
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:7wlx, PDBe:7wlx, PDBj:7wlx
PDBsum7wlx
PubMed35507418
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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