Structure of PDB 4fhh Chain A Binding Site BS02

Receptor Information
>4fhh 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 ID0U3
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-/m1/s1
InChIKeyHLEDBIQBAUIWNJ-XMMPIXPASA-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
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
ACDLabs 12.01O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
FormulaC27 H39 N O5
NameN-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
ChEMBL
DrugBank
ZINCZINC000095921185
PDB chain4fhh 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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PDB4fhh Synthetically accessible non-secosteroidal hybrid molecules combining vitamin d receptor agonism and histone deacetylase inhibition.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Y175 L261 S265 I299 M300 R302 S303 W314 Y323 V328 H333
Binding residue
(residue number reindexed from 1)		Y22 L48 S52 I86 M87 R89 S90 W101 Y110 V115 H120
Annotation score1
Binding affinityMOAD: ic50=35nM
PDBbind-CN: -logKd/Ki=7.46,IC50=35nM
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:4fhh, PDBe:4fhh, PDBj:4fhh
PDBsum4fhh
PubMed22921063
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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