Structure of PDB 7axl Chain A Binding Site BS02

Receptor Information
>7axl Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVAAKWSQVRKDLC
SLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISF
AKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYC
LEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVL
QHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQH
TQRLLRIQDIHPFATPLMQELFGITGS
Ligand information
Ligand IDS65
InChIInChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8+,9-/m0/s1
InChIKeyZXFXBSWRVIQKOD-WOBUKFROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl
CACTVS 3.385Cl[C@H]1[C@@H]2O[C@@H]2[C@H]3[C@@H]1[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(Cl)Cl)Cl
OpenEye OEToolkits 2.0.7[C@@H]12[C@@H]([C@H]([C@H]3[C@@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl
CACTVS 3.385Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(Cl)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl
FormulaC10 H5 Cl7 O
Nameheptachlor endo-epoxide;
(1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene
ChEMBL
DrugBank
ZINCZINC000002382701
PDB chain7axl 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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PDB7axl Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L209 M243 M246 S247 Q285 F288 W299 M323
Binding residue
(residue number reindexed from 1)		L52 M86 M89 S90 Q128 F131 W142 M166
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:7axl, PDBe:7axl, PDBj:7axl
PDBsum7axl
PubMed33361153
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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