Structure of PDB 3x36 Chain A Binding Site BS01

Receptor Information
>3x36 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 ID41W
InChIInChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24+,26-/m1/s1
InChIKeyPKFBWEUIKKCWEW-RXSVZSMJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3
ACDLabs 12.01OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C3C[C@H](C[C@@H](C3)O)O)C
CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3
FormulaC26 H44 O3
Name(1R,3R)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
ChEMBL
DrugBank
ZINCZINC000199535673
PDB chain3x36 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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PDB3x36 Revisiting the 7,8-cis-vitamin D3 derivatives: synthesis, evaluating the biological activity, and study of the binding configuration
Resolution1.93 Å
Binding residue
(original residue number in PDB)		S237 R274 S275 S278 W286 C288 H305 H397
Binding residue
(residue number reindexed from 1)		S68 R105 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3x36, PDBe:3x36, PDBj:3x36
PDBsum3x36
PubMed
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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