Structure of PDB 5mx7 Chain A1 Binding Site BS02

Receptor Information
>5mx7 Chain A1 (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 IDD3V
InChIInChI=1S/C27H44O3/c1-18(2)8-6-15-27(5,30)25-13-12-23-20(9-7-14-26(23,25)4)10-11-21-16-22(28)17-24(29)19(21)3/h10-11,18,22-25,28-30H,3,6-9,12-17H2,1-2,4-5H3/b20-10+,21-11-/t22-,23+,24+,25+,26+,27+/m1/s1
InChIKeyRLDKSDBKVGPMKA-YAUUYYILSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CCC[C@@](C)([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)O
CACTVS 3.385CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 2.0.6CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
CACTVS 3.385CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
FormulaC27 H44 O3
Name 1a,20S-dihydroxyvitamin D3
ChEMBL
DrugBank
ZINC
PDB chain5mx7 Chain A1 Residue 4000 [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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PDB5mx7 1 alpha,20S-Dihydroxyvitamin D3 Interacts with Vitamin D Receptor: Crystal Structure and Route of Chemical Synthesis.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Y175 V262 S265 R302 S303 S306 W314 C316 V328 H333 H423
Binding residue
(residue number reindexed from 1)		Y21 V48 S51 R88 S89 S92 W100 C102 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:5mx7, PDBe:5mx7, PDBj:5mx7
PDBsum5mx7
PubMed28860545
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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