Structure of PDB 7bns Chain A2 Binding Site BS02

Receptor Information
>7bns Chain A2 (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 IDU5W
InChIInChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1
InChIKeyWFPGMTGDYDCQLS-LMQQRSCXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O
OpenEye OEToolkits 2.0.7CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(CC4)CCCC(C)(C)O
CACTVS 3.385CC(C)(O)CCCC1(CC1)C2=CC[C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C@H](O)C/4=C
CACTVS 3.385CC(C)(O)CCCC1(CC1)C2=CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
FormulaC28 H42 O3
Name1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3;
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBLCHEMBL494338
DrugBank
ZINCZINC000040955180
PDB chain7bns Chain A2 Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bns Vitamin D Analogs Bearing C-20 Modifications Stabilize the Agonistic Conformation of Non-Responsive Vitamin D Receptor Variants.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y175 S265 R302 S303 S306 W314 V328 H333 H423
Binding residue
(residue number reindexed from 1)		Y21 S51 R88 S89 S92 W100 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:7bns, PDBe:7bns, PDBj:7bns
PDBsum7bns
PubMed35955580
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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