Structure of PDB 7axh Chain A Binding Site BS01

Receptor Information
>7axh Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVAAKWSQVRKDLCS
LKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFA
KVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCL
EDFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVV
DQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLL
RIQDIHPFATPLMQELFGITGS
Ligand information
Ligand ID27J
InChIInChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
InChIKeyDWTTZBARDOXEAM-GXTWGEPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCCC(CCCCCc2cc(cc(c2C(=O)O1)O)O)O
OpenEye OEToolkits 1.7.6C[C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O
CACTVS 3.385C[CH]1CCC[CH](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
ACDLabs 12.01O=C1OC(CCCC(O)CCCCCc2cc(O)cc(O)c12)C
CACTVS 3.385C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
FormulaC18 H26 O5
Namealpha-zearalanol;
(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
ChEMBLCHEMBL450613
DrugBankDB11478
ZINCZINC000003831615
PDB chain7axh Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7axh Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		V211 M243 Q285 F288 W299 Y306 M323
Binding residue
(residue number reindexed from 1)		V53 M85 Q127 F130 W141 Y148 M161
Annotation score1
Binding affinityBindingDB: EC50=25100nM
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:7axh, PDBe:7axh, PDBj:7axh
PDBsum7axh
PubMed33361153
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

[Back to BioLiP]