Structure of PDB 7zfg Chain A Binding Site BS02

Receptor Information
>7zfg 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]
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSE
Ligand information
Ligand IDIV5
InChIInChI=1S/C32H50O4/c1-24-27(22-29(33)23-30(24)34)18-17-26(15-9-7-11-20-32(4,5)36)28-16-12-14-25(21-28)13-8-6-10-19-31(2,3)35/h12,14,16-18,21,29-30,33-36H,1,6-11,13,15,19-20,22-23H2,2-5H3/b26-17+,27-18-/t29-,30+/m1/s1
InChIKeySQUUCPJJDWEFCT-WWCFBHCMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)CCCCCc1cccc(c1)C(/CCCCCC(C)(C)O)=C/C=C2/C[C@@H](O)C[C@H](O)C2=C
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cccc(c1)C(=CC=C2CC(CC(C2=C)O)O)CCCCCC(C)(C)O)O
CACTVS 3.385CC(C)(O)CCCCCc1cccc(c1)C(CCCCCC(C)(C)O)=CC=C2C[CH](O)C[CH](O)C2=C
OpenEye OEToolkits 2.0.7CC(C)(CCCCCc1cccc(c1)/C(=C/C=C\2/C[C@H](C[C@@H](C2=C)O)O)/CCCCCC(C)(C)O)O
FormulaC32 H50 O4
Name(1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
ChEMBLCHEMBL5175578
DrugBank
ZINC
PDB chain7zfg Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zfg Design, Synthesis, Biological Activity, and Structural Analysis of Novel Des-C-Ring and Aromatic-D-Ring Analogues of 1 alpha ,25-Dihydroxyvitamin D 3.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		Y175 S265 I299 M300 R302 S303 S306 W314 C316 Y323 I325 D327 V328 H333 H423
Binding residue
(residue number reindexed from 1)		Y22 S51 I85 M86 R88 S89 S92 W100 C102 Y109 I111 D113 V114 H119 H209
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:7zfg, PDBe:7zfg, PDBj:7zfg
PDBsum7zfg
PubMed36166643
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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