Structure of PDB 3w0g Chain A Binding Site BS02

Receptor Information
>3w0g Chain A (length=242) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLAD
LVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMD
DMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVL
LMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAK
MIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
Ligand information
Ligand IDW07
InChIInChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1
InChIKeyNSXHQTLHHLJUGK-UGKGYDQZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO
OpenEye OEToolkits 1.7.6CC(C)(C)C(COc1ccc(cc1)C(C)(C)c2ccc(cc2)OCC(CO)O)O
CACTVS 3.370CC(C)(C)[CH](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[CH](O)CO)cc2
CACTVS 3.370CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[C@@H](O)CO)cc2
OpenEye OEToolkits 1.7.6CC(C)(C)[C@H](COc1ccc(cc1)C(C)(C)c2ccc(cc2)OC[C@H](CO)O)O
FormulaC24 H34 O5
Name(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000095920962
PDB chain3w0g 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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PDB3w0g Structural basis for vitamin D receptor agonism by novel non-secosteroidal ligands.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Y143 A227 L229 V230 I267 S271 S274 W282 H301 H393
Binding residue
(residue number reindexed from 1)		Y23 A49 L51 V52 I89 S93 S96 W104 H123 H215
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:3w0g, PDBe:3w0g, PDBj:3w0g
PDBsum3w0g
PubMed23462137
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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