Structure of PDB 4g21 Chain A Binding Site BS02

Receptor Information
>4g21 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 ID0VP
InChIInChI=1S/C31H40O4/c1-5-9-24-17-27(31(34,7-3)8-4)13-15-29(24)30-18-28(14-12-23(30)6-2)35-21-22-10-11-25(19-32)26(16-22)20-33/h10-18,32-34H,5-9,19-21H2,1-4H3
InChIKeySMKNKOCYSYNJHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1cc(c(cc1)CC)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
OpenEye OEToolkits 1.7.6CCCc1cc(ccc1c2cc(ccc2CC)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O
CACTVS 3.370CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O)(CC)CC
FormulaC31 H40 O4
Name3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol
ChEMBLCHEMBL2171449
DrugBank
ZINCZINC000034377358
PDB chain4g21 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g21 Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y175 A259 L261 S265 R302 S303 S306 W314 V328 H333 L338 H423 Y427
Binding residue
(residue number reindexed from 1)		Y22 A46 L48 S52 R89 S90 S93 W101 V115 H120 L125 H210 Y214
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:4g21, PDBe:4g21, PDBj:4g21
PDBsum4g21
PubMed22957834
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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