Structure of PDB 7axk Chain A Binding Site BS01
Receptor Information
>7axk Chain A (length=272) Species:
9606
(Homo sapiens) [
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GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVEAAKWSQVRKDLCS
LKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFA
KVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCL
EDFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVV
DQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLL
RIQDIHPFATPLMQELFGITGS
Ligand information
Ligand ID
EST
InChI
InChI=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
InChIKey
VOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341
C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04
Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
Formula
C18 H24 O2
Name
ESTRADIOL
ChEMBL
CHEMBL135
DrugBank
DB00783
ZINC
ZINC000013520815
PDB chain
7axk Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
7axk
Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
D205 S247 F251 H407 R410 L411
Binding residue
(residue number reindexed from 1)
D47 S89 F93 H245 R248 L249
Annotation score
4
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:7axk
,
PDBe:7axk
,
PDBj:7axk
PDBsum
7axk
PubMed
33361153
UniProt
O75469
|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)
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