Structure of PDB 7axj Chain A Binding Site BS02

Receptor Information
>7axj Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVSREEAAKWSQVRKD
LCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGII
SFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLS
YCLEGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQH
RVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQ
RLLRIQDIHPFATPLMQELFGITGSL
Ligand information
Ligand IDEST
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain7axj Chain A Residue 502 [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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PDB7axj Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D205 L206 S247 F251 H407 R410 L411
Binding residue
(residue number reindexed from 1)		D50 L51 S92 F96 H248 R251 L252
Annotation score4
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:7axj, PDBe:7axj, PDBj:7axj
PDBsum7axj
PubMed33361153
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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