Structure of PDB 1xnx Chain A Binding Site BS01

Receptor Information
>1xnx Chain A (length=232) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQLNQQQKELVQILLGAHTRHVGPLFDQFVQFKPPAYLFMHHRPFQPRGP
VLPLLTHFADINTFMVQQIIKFTKDLPLFRSLTMEDQISLLKGAAVEILH
ISLNTTFCLQTENFFCGPLCYKMEDAVHAGFQYEFLESILHFHKNLKGLH
LQEPEYVLMAATALFSPDRPGVTQREEIDQLQEEMALILNNHIMEQQSRL
QSRFLYAKLMGLLADLRSINNAYSYELQRLEE
Ligand information
Ligand IDATE
InChIInChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKeyKRVXMNNRSSQZJP-PHFHYRSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC=C2
ACDLabs 10.04OC4CCC3(C2C(C1C(C=CC1)(CC2)C)CCC3C4)C
FormulaC19 H30 O
Name16,17-ANDROSTENE-3-OL
ChEMBLCHEMBL142348
DrugBankDB01889
ZINCZINC000004352598
PDB chain1xnx Chain A Residue 500 [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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PDB1xnx Structure of the murine constitutive androstane receptor complexed to androstenol; a molecular basis for inverse agonism
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F171 N175 F227 K235 L253
Binding residue
(residue number reindexed from 1)		F58 N62 F114 K122 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.38,Ki=416nM
BindingDB: IC50=250nM
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:1xnx, PDBe:1xnx, PDBj:1xnx
PDBsum1xnx
PubMed15610734
UniProtO35627|NR1I3_MOUSE Nuclear receptor subfamily 1 group I member 3 (Gene Name=Nr1i3)

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