Structure of PDB 8iqt Chain A Binding Site BS01

Receptor Information
>8iqt 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 IDSV0
InChIInChI=1S/C27H43FO2/c1-18-8-11-23(29)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-22(28)17-26(3,4)30/h9-10,19,22-25,29-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27-/m1/s1
InChIKeyGFRHQHOVEZIWBD-VCAQAZSGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C[C@H](CC(C)(C)O)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[C@H](C[C@@H](F)CC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/3=C
CACTVS 3.385C[CH](C[CH](F)CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
OpenEye OEToolkits 2.0.7CC(CC(CC(C)(C)O)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
FormulaC27 H43 F O2
Name(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-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 chain8iqt 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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PDB8iqt Crystal structure of the human vitamin D receptor ligand binding domain complexed with (23R)-F-25(OH)D3
Resolution1.745 Å
Binding residue
(original residue number in PDB)		Y143 S237 I271 S275 S278 W286 C288 H305 H397
Binding residue
(residue number reindexed from 1)		Y26 S68 I102 S106 S109 W117 C119 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:8iqt, PDBe:8iqt, PDBj:8iqt
PDBsum8iqt
PubMed
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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