Structure of PDB 4j5x Chain B Binding Site BS01

Receptor Information
>4j5x Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVSREEAAKWSQV
RKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFK
GIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECG
RLSYCLEDTAQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGV
LQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQ
HTQRLLRIQDIHPFATPLMQELFGISSLTERHKILHRLLQEGS
Ligand information
Ligand IDSRL
InChIInChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChIKeyYQLJDECYQDRSBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OCC)(OCC)/C(=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
CACTVS 3.341CCO[P](=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[P](=O)(OCC)OCC
FormulaC24 H42 O7 P2
Name[2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER;
SR12813
ChEMBLCHEMBL458767
DrugBankDB04466
ZINCZINC000003799969
PDB chain4j5x Chain B 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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PDB4j5x Structural and Functional Analysis of the Human Nuclear Xenobiotic Receptor PXR in Complex with RXRalpha.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L209 V211 M243 S247 Q285 F288 W299 Y306 M323 H327 H407 M425
Binding residue
(residue number reindexed from 1)		L57 V59 M91 S95 Q133 F136 W147 Y154 M167 H171 H251 M269
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.48: histone acetyltransferase.
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:4j5x, PDBe:4j5x, PDBj:4j5x
PDBsum4j5x
PubMed23602807
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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