Structure of PDB 5owd Chain A Binding Site BS02

Receptor Information
>5owd Chain A (length=238) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRLSMLPHLADLVSYS
IQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWS
CGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAIC
LLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLAD
LRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEVS
Ligand information
Ligand IDB0B
InChIInChI=1S/C27H42O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h8,11-12,23-25,28-29H,3,6-7,9-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1
InChIKeyLZELNYSXHKHQKY-LBRHRNEPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)C
OpenEye OEToolkits 2.0.6CC(=CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O)C
CACTVS 3.385CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
CACTVS 3.385CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
FormulaC27 H42 O2
Name
ChEMBL
DrugBank
ZINC
PDB chain5owd Chain A Residue 4000 [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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PDB5owd Investigation of 20S-hydroxyvitamin D3 analogs and their 1 alpha-OH derivatives as potent vitamin D receptor agonists with anti-inflammatory activities.
Resolution2.151 Å
Binding residue
(original residue number in PDB)		Y175 L258 L261 V262 S303 S306 W314 C316 V328 H333
Binding residue
(residue number reindexed from 1)		Y21 L43 L46 V47 S88 S91 W99 C101 V113 H118
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
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5owd, PDBe:5owd, PDBj:5owd
PDBsum5owd
PubMed29367669
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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