Structure of PDB 4g2h Chain A Binding Site BS02

Receptor Information
>4g2h 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 ID0VQ
InChIInChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+
InChIKeyGDMSFPQHUTVPQR-XFNPMVETSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC/C(=C\C=C\C(C(F)(F)F)(C(F)(F)F)O)/c1cccc(c1)CCc2ccc(c(c2)CO)CO
CACTVS 3.370CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
CACTVS 3.370CCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
ACDLabs 12.01FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F
OpenEye OEToolkits 1.7.6CCC(=CC=CC(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)CCc2ccc(c(c2)CO)CO
FormulaC25 H26 F6 O3
Name(3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
ChEMBLCHEMBL2171447
DrugBank
ZINCZINC000004847300
PDB chain4g2h 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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PDB4g2h Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y175 L255 L261 V262 S265 R302 S303 S306 W314 C316 H333 L341 H423 Y427
Binding residue
(residue number reindexed from 1)		Y22 L42 L48 V49 S52 R89 S90 S93 W101 C103 H120 L128 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:4g2h, PDBe:4g2h, PDBj:4g2h
PDBsum4g2h
PubMed22957834
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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