Structure of PDB 4g20 Chain A Binding Site BS02

Receptor Information
>4g20 Chain A (length=237) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSYS
IQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWS
CGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAIC
LLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLAD
LRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
Ligand information
Ligand ID484
InChIInChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3
InChIKeyONKMRBXENJVARV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)O
CACTVS 3.370CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
ACDLabs 12.01OCc1cc(ccc1CO)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C
FormulaC31 H40 O3
Name3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
ChEMBLCHEMBL2171450
DrugBank
ZINCZINC000095555945
PDB chain4g20 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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PDB4g20 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 V262 S265 I296 M300 R302 S303 S306 W314 V328 H333 L341 H423 Y427
Binding residue
(residue number reindexed from 1)		Y20 A44 L46 V47 S50 I81 M85 R87 S88 S91 W99 V113 H118 L126 H208 Y212
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:4g20, PDBe:4g20, PDBj:4g20
PDBsum4g20
PubMed22957834
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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