Structure of PDB 7axc Chain A Binding Site BS01

Receptor Information
>7axc Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGAAKWSQVRKDLCKVS
LQLRGEDGSVWNYKPPADEIFSLLPHMADMSTYMFKGIISFAKVISYFRD
LPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDFQQLLL
EPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFA
ITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPF
ATPLMQELFGITGS
Ligand information
Ligand ID27H
InChIInChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
InChIKeyCYSHNJQMYORNJI-YUVXSKOASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
CACTVS 3.385CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12
OpenEye OEToolkits 1.7.6CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
CACTVS 3.385CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12
ACDLabs 12.01O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3
FormulaC22 H30 O4
Nameferutinine;
(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
ChEMBLCHEMBL465040
DrugBank
ZINCZINC000002564854
PDB chain7axc 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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PDB7axc Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M243 Q285 F288 W299 Y306 E321 M323 H407
Binding residue
(residue number reindexed from 1)		M77 Q119 F122 W133 Y140 E151 M153 H237
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:7axc, PDBe:7axc, PDBj:7axc
PDBsum7axc
PubMed33361153
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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