Structure of PDB 8ckc Chain A Binding Site BS02

Receptor Information
>8ckc 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]
MLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRLSMLPHLADLVSYS
IQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSWS
CGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAIC
LLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLAD
LRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
Ligand information
Ligand IDUYU
InChIInChI=1S/C27H45NO2/c1-18(8-6-14-26(3,4)28)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17,28H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKeyHGOIEBJZJNYVQW-NKMMMXOESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)N)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)(C)N)[C@H]1CC[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)N)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C
CACTVS 3.385C[CH](CCCC(C)(C)N)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
FormulaC27 H45 N O2
Name(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain8ckc Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ckc Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y175 V262 S265 R302 S303 S306 W314 C316 H333
Binding residue
(residue number reindexed from 1)		Y21 V47 S50 R87 S88 S91 W99 C101 H118
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:8ckc, PDBe:8ckc, PDBj:8ckc
PDBsum8ckc
PubMed37054528
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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