Structure of PDB 8iqn Chain A Binding Site BS01

Receptor Information
>8iqn Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGSVTL
ELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIE
VIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVG
LKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRC
RHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVL
EVFG
Ligand information
Ligand IDSRF
InChIInChI=1S/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23-,24+,26-/m1/s1
InChIKeyLRNVEDCUBISUTC-CMOHYRQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](CCC(C(C)(C)O)(F)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
CACTVS 3.385C[CH](CCC(F)(F)C(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
CACTVS 3.385C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/3=C
OpenEye OEToolkits 2.0.7CC(CCC(C(C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
FormulaC27 H42 F2 O2
Name(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8iqn Chain A Residue 501 [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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PDB8iqn Crystal structure of the human vitamin D receptor ligand binding domain complexed with 24,24-F2-25(OH)D3
Resolution1.639 Å
Binding residue
(original residue number in PDB)		Y143 V234 S237 S275 S278 W286 H305 H397
Binding residue
(residue number reindexed from 1)		Y26 V65 S68 S106 S109 W117 H136 H228
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:8iqn, PDBe:8iqn, PDBj:8iqn
PDBsum8iqn
PubMed
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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