Structure of PDB 3aun Chain A Binding Site BS02

Receptor Information
>3aun Chain A (length=238) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVS
YSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMS
WDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMA
ICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQ
KLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFG
Ligand information
Ligand IDYR4
InChIInChI=1S/C29H44O5/c1-8-29(9-2,23-11-13-26(21(4)17-23)34-24(18-31)14-15-30)22-10-12-25(20(3)16-22)33-19-27(32)28(5,6)7/h10-13,16-17,24,27,30-32H,8-9,14-15,18-19H2,1-7H3/t24-,27+/m1/s1
InChIKeyDKNLNQKPISQAEP-SQHAQQRYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC(CCO)CO
OpenEye OEToolkits 1.7.0CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H](CCO)CO
CACTVS 3.370CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2
CACTVS 3.370CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(O[CH](CO)CCO)c(C)c2
ACDLabs 12.01O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)CCO
FormulaC29 H44 O5
Name(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
ChEMBLCHEMBL1834893
DrugBank
ZINCZINC000072126171
PDB chain3aun 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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PDB3aun Design, synthesis and X-ray crystallographic study of new nonsecosteroidal vitamin D receptor ligands
Resolution1.81 Å
Binding residue
(original residue number in PDB)		Y143 A227 L229 S233 I267 R270 S271 S274 W282 C284 V296 H301 H393
Binding residue
(residue number reindexed from 1)		Y20 A46 L48 S52 I86 R89 S90 S93 W101 C103 V115 H120 H212
Annotation score1
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:3aun, PDBe:3aun, PDBj:3aun
PDBsum3aun
PubMed21889334
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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