Structure of PDB 3w5r Chain A Binding Site BS02

Receptor Information
>3w5r 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]
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLV
SYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDM
SWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLM
AICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMI
QKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNEI
Ligand information
Ligand IDLOA
InChIInChI=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
InChIKeyFCQRLHQHKFKTQE-HCTDMSSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[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 3.370C[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 1.7.6CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
CACTVS 3.370C[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 12.01O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)C)CC1CC2)C)CC3)CC4)C)C
FormulaC26 H42 O4
Name(3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid;
Lithocholic acid acetate
ChEMBLCHEMBL272041
DrugBank
ZINCZINC000028536877
PDB chain3w5r Chain A Residue 500 [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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PDB3w5r Crystal structures of complexes of vitamin D receptor ligand-binding domain with lithocholic acid derivatives.
Resolution2.2 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 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:3w5r, PDBe:3w5r, PDBj:3w5r
PDBsum3w5r
PubMed23723390
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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