Structure of PDB 1ilh Chain A Binding Site BS01

Receptor Information
>1ilh Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVKWSQVRKDLCSLKV
SLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVI
SYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDT
AGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRV
VDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRL
LRIQDIHPFATPLMQELFGI
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 chain1ilh Chain A Residue 1 [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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PDB1ilh The human nuclear xenobiotic receptor PXR: structural determinants of directed promiscuity.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		M243 M246 S247 F251 F281 C284 Q285 F288 W299
Binding residue
(residue number reindexed from 1)		M82 M85 S86 F90 F120 C123 Q124 F127 W138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.39,Kd=41nM
BindingDB: 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:1ilh, PDBe:1ilh, PDBj:1ilh
PDBsum1ilh
PubMed11408620
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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