Structure of PDB 8pzb Chain A Binding Site BS02

Receptor Information
>8pzb 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]
MLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSE
Ligand information
Ligand IDI72
InChIInChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)25-12-6-7-13-26-22(11-9-17-29(25,26)5)14-15-23-18-24(30)19-27(31)21(23)2/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b22-14+,23-15-/t20-,24-,25+,26+,27+,29-/m1/s1
InChIKeyXFWLTCCEILSQTJ-XDCKQIGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
FormulaC29 H48 O3
Name(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain8pzb Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pzb Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		Y175 V262 S265 I299 R302 S303 S306 W314 C316 H333 Y427
Binding residue
(residue number reindexed from 1)		Y21 V48 S51 I85 R88 S89 S92 W100 C102 H119 Y213
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:8pzb, PDBe:8pzb, PDBj:8pzb
PDBsum8pzb
PubMed38615411
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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