Structure of PDB 4g1y Chain A Binding Site BS02

Receptor Information
>4g1y Chain A (length=239) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVS
YSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMS
WSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMA
ICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKL
ADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
Ligand information
Ligand ID0VO
InChIInChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8?,21-10-
InChIKeyZPQGIRYXMGFFNL-PKSQTMKJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1cc(ccc1)/C(=C\C=C\C(O)(CC)CC)CC)Cc2ccc(c(c2)CO)CO
CACTVS 3.370CC/C(=C/C=C\C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
CACTVS 3.370CCC(=CC=CC(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
OpenEye OEToolkits 1.7.6CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2)CO)CO
FormulaC26 H34 O4
Name(4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol
ChEMBL
DrugBank
ZINC
PDB chain4g1y Chain A Residue 501 [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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PDB4g1y Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		Y175 L261 V262 S265 I296 R302 S303 S306 W314 C316 V328 H333 L341 H423
Binding residue
(residue number reindexed from 1)		Y22 L48 V49 S52 I83 R89 S90 S93 W101 C103 V115 H120 L128 H210
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:4g1y, PDBe:4g1y, PDBj:4g1y
PDBsum4g1y
PubMed22957834
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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