Structure of PDB 2zxn Chain A Binding Site BS02

Receptor Information
>2zxn Chain A (length=240) 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
QKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
Ligand information
Ligand IDJC1
InChIInChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21-,24+,25+,26-,27-,28+/m0/s1
InChIKeyMBUIFNPNESWHQQ-LZGZZAKVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCO)CCC12)CC(O)C3
OpenEye OEToolkits 1.5.0CCCC[C@@H](CCO)[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
CACTVS 3.341CCCC[C@@H](CCO)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C
CACTVS 3.341CCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
FormulaC28 H46 O3
Name(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBLCHEMBL454124
DrugBank
ZINCZINC000039714764
PDB chain2zxn 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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PDB2zxn A New Class of Vitamin D Analogues that Induce Structural Rearrangement of the Ligand-Binding Pocket of the Receptor
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y143 L229 V230 S233 R270 S271 S274 W282 C284 V296 H301
Binding residue
(residue number reindexed from 1)		Y21 L49 V50 S53 R90 S91 S94 W102 C104 V116 H121
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
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Biological Process
External links
PDB RCSB:2zxn, PDBe:2zxn, PDBj:2zxn
PDBsum2zxn
PubMed19193059
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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