Structure of PDB 1ie8 Chain A Binding Site BS01

Receptor Information
>1ie8 Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTLE
LSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEV
IMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGL
KKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCR
HPPPLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG
Ligand information
Ligand IDKH1
InChIInChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
InChIKeyKLZOTDOJMRMLDX-YBBVPDDNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.5.0CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
CACTVS 3.341CCC(O)(CC)CCCO[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
ACDLabs 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3
FormulaC29 H48 O4
Name5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL;
1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3
ChEMBLCHEMBL432600
DrugBankDB03451
ZINCZINC000004474609
PDB chain1ie8 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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PDB1ie8 Crystal structures of the vitamin D receptor complexed to superagonist 20-epi ligands.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		Y143 L227 V234 S237 I271 R274 S275 S278 W286 H305 H397 L404
Binding residue
(residue number reindexed from 1)		Y24 L57 V64 S67 I101 R104 S105 S108 W116 H135 H224 L231
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:1ie8, PDBe:1ie8, PDBj:1ie8
PDBsum1ie8
PubMed11344298
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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