Structure of PDB 3cs6 Chain A Binding Site BS01

Receptor Information
>3cs6 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]
SLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTL
ELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIE
VIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVG
LKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRC
RHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVL
EVFG
Ligand information
Ligand ID0CO
InChIInChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1
InChIKeyQFEREDUWILIRPI-FOPXFMLJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(CC(CO4)CC(C)(C)O)C
OpenEye OEToolkits 1.5.0C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C
CACTVS 3.341CC(C)(O)C[C@H]1CO[C@@](C)(C1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C
ACDLabs 10.04OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C
CACTVS 3.341CC(C)(O)C[CH]1CO[C](C)(C1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
FormulaC28 H44 O4
Name(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
ChEMBLCHEMBL1229568
DrugBank
ZINCZINC000035286039
PDB chain3cs6 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]
PDB3cs6 Structure-based design of a superagonist ligand for the vitamin d nuclear receptor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y143 L233 S237 R274 S275 S278 W286 H305 H397
Binding residue
(residue number reindexed from 1)		Y25 L64 S68 R105 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3cs6, PDBe:3cs6, PDBj:3cs6
PDBsum3cs6
PubMed18420145
UniProtP11473|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

[Back to BioLiP]