Structure of PDB 1nrl Chain A Binding Site BS02

Receptor Information
>1nrl Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVSREEAAKWSQVRKD
LCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGII
SFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLS
YCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPG
VLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINA
QHTQRLLRIQDIHPFATPLMQELFGITG
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 chain1nrl Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nrl Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M243 A244 S247 Q285 Y306 M323 H407 L411 F429
Binding residue
(residue number reindexed from 1)		M88 A89 S92 Q130 Y151 M168 H252 L256 F274
Annotation score1
Binding affinityBindingDB: EC50=440nM
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:1nrl, PDBe:1nrl, PDBj:1nrl
PDBsum1nrl
PubMed12909012
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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