Structure of PDB 3w5r Chain A Binding Site BS02
Receptor Information
>3w5r Chain A (length=242) Species:
10116
(Rattus norvegicus) [
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KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLV
SYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDM
SWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLM
AICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMI
QKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNEI
Ligand information
Ligand ID
LOA
InChI
InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey
FCQRLHQHKFKTQE-HCTDMSSWSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
CACTVS 3.370
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O
OpenEye OEToolkits 1.7.6
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
CACTVS 3.370
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O
ACDLabs 12.01
O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)C)CC1CC2)C)CC3)CC4)C)C
Formula
C26 H42 O4
Name
(3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid;
Lithocholic acid acetate
ChEMBL
CHEMBL272041
DrugBank
ZINC
ZINC000028536877
PDB chain
3w5r Chain A Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
3w5r
Crystal structures of complexes of vitamin D receptor ligand-binding domain with lithocholic acid derivatives.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
Y143 I267 S271 S274 W282 V296 H301 H393
Binding residue
(residue number reindexed from 1)
Y21 I87 S91 S94 W102 V116 H121 H213
Annotation score
1
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:3w5r
,
PDBe:3w5r
,
PDBj:3w5r
PDBsum
3w5r
PubMed
23723390
UniProt
P13053
|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)
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