Structure of PDB 3p8x Chain A Binding Site BS01

Receptor Information
>3p8x Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVT
LELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAI
EVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQV
GLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIR
CRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLV
LEVFG
Ligand information
Ligand IDZYD
InChIInChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1
InChIKeyFJGYNKGWOKETAA-AXVRRUDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
ACDLabs 12.01OC3C(=C)\C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
OpenEye OEToolkits 1.7.0CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC(C3=C)O)O)CCC2)O
OpenEye OEToolkits 1.7.0CC(C)(CCCCCC[C@@]12CCC[C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC2)O
CACTVS 3.370CC(C)(O)CCCCCC[C]12CCC[CH]1C(CCC2)=CC=C3C[CH](O)C[CH](O)C3=C
FormulaC27 H44 O3
Name(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
ChEMBL
DrugBank
ZINCZINC000095920986
PDB chain3p8x Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3p8x Synthesis, Structure, and Biological Activity of des-Side Chain Analogues of 1 ,25-Dihydroxyvitamin D3 with Substituents at C-18
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y143 L233 V234 S237 I271 R274 S275 S278 W286 H305 H397 F422
Binding residue
(residue number reindexed from 1)		Y26 L65 V66 S69 I103 R106 S107 S110 W118 H137 H229 F254
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:3p8x, PDBe:3p8x, PDBj:3p8x
PDBsum3p8x
PubMed21520419
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

[Back to BioLiP]