Structure of PDB 2zfx Chain A Binding Site BS02

Receptor Information
>2zfx Chain A (length=241) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLV
SYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDM
SWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLM
AICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMI
QKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNE
Ligand information
Ligand IDYR3
InChIInChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1
InChIKeyAIKLCYAFOOBGEV-OZXSUGGESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O
CACTVS 3.341CCC(CC)(c1ccc(OC[CH](O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2
CACTVS 3.341CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
OpenEye OEToolkits 1.5.0CCC(CC)(c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O
ACDLabs 10.04O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO
FormulaC28 H42 O5
Name(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol;
(2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol
ChEMBLCHEMBL272304
DrugBank
ZINCZINC000028528432
PDB chain2zfx 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

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PDB2zfx Structure of the ligand-binding domain of rat VDR in complex with the nonsecosteroidal vitamin D3 analogue YR301
Resolution1.99 Å
Binding residue
(original residue number in PDB)		L223 A227 L229 S233 I267 R270 S271 W282 V296 H301 H393 Y397 L400
Binding residue
(residue number reindexed from 1)		L43 A47 L49 S53 I87 R90 S91 W102 V116 H121 H213 Y217 L220
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2zfx, PDBe:2zfx, PDBj:2zfx
PDBsum2zfx
PubMed18997319
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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