Structure of PDB 3hvl Chain B Binding Site BS01

Receptor Information
>3hvl Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSREEAAKWSQV
RKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFK
GIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECG
RLSYCLEQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQH
RVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQ
RLLRIQDIHPFATPLMQELFGISLTERHKILHRLLQEGS
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 chain3hvl Chain B Residue 2 [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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PDB3hvl Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M243 S247 F281 Q285 W299 Y306 M323 H327 H407 L411 F420 F429
Binding residue
(residue number reindexed from 1)		M91 S95 F129 Q133 W147 Y154 M164 H168 H248 L252 F261 F270
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3hvl, PDBe:3hvl, PDBj:3hvl
PDBsum3hvl
PubMed18456871
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2);
Q15788

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