Structure of PDB 6fob Chain A Binding Site BS02

Receptor Information
>6fob 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 IDDZW
InChIInChI=1S/C31H48O3/c1-5-6-7-8-11-16-26(18-19-27-22-29(32)23-30(33)24(27)2)28-17-13-15-25(21-28)14-10-9-12-20-31(3,4)34/h13,15,17-19,21,29-30,32-34H,2,5-12,14,16,20,22-23H2,1,3-4H3/b26-18+,27-19-/t29-,30+/m1/s1
InChIKeyPPRIVUKJJGEEPY-LAWCRIGYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O
CACTVS 3.385CCCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
CACTVS 3.385CCCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2
OpenEye OEToolkits 2.0.6CCCCCCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O
FormulaC31 H48 O3
Name(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol
ChEMBLCHEMBL4209452
DrugBank
ZINC
PDB chain6fob 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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PDB6fob Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y175 M254 L258 V262 S265 I299 R302 S303 S306 W314 C316 Y323 V328 H333 H423 F448
Binding residue
(residue number reindexed from 1)		Y21 M40 L44 V48 S51 I85 R88 S89 S92 W100 C102 Y109 V114 H119 H209 F234
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.63,IC50=23.5nM
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:6fob, PDBe:6fob, PDBj:6fob
PDBsum6fob
PubMed29733645
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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