Structure of PDB 4fhi Chain A Binding Site BS02

Receptor Information
>4fhi 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]
MLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
Ligand information
Ligand ID0S4
InChIInChI=1S/C27H39NO5/c1-8-27(9-2,21-11-13-23(19(4)15-21)33-17-25(30)28-31)20-10-12-22(18(3)14-20)32-16-24(29)26(5,6)7/h10-15,24,29,31H,8-9,16-17H2,1-7H3,(H,28,30)/t24-/m0/s1
InChIKeyHLEDBIQBAUIWNJ-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)NO
ACDLabs 12.01O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)NO
CACTVS 3.370CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2
FormulaC27 H39 N O5
NameN-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
ChEMBLCHEMBL3943758
DrugBank
ZINCZINC000095921184
PDB chain4fhi 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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PDB4fhi Synthetically accessible non-secosteroidal hybrid molecules combining vitamin d receptor agonism and histone deacetylase inhibition.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y175 L261 V262 Y264 S265 I299 R302 S303 W314 Y323 V328 H333 H423 Y427
Binding residue
(residue number reindexed from 1)		Y21 L47 V48 Y50 S51 I85 R88 S89 W100 Y109 V114 H119 H209 Y213
Annotation score1
Binding affinityMOAD: ic50=100nM
PDBbind-CN: -logKd/Ki=7.00,IC50=100nM
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:4fhi, PDBe:4fhi, PDBj:4fhi
PDBsum4fhi
PubMed22921063
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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