Structure of PDB 7vqp Chain A Binding Site BS02

Receptor Information
>7vqp Chain A (length=231) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLSEEQQHIIAILLDAHHKTYDPDFRPPVPLSMLPHLADLVSYSIQKVIG
FAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDY
KYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDR
PGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSL
NEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
Ligand information
Ligand ID7SW
InChIInChI=1S/C31H53NO4/c1-20(6-11-27(33)32-17-14-28(34)35)24-9-10-25-23-8-7-22-18-21(19-29(2,3)36)12-15-30(22,4)26(23)13-16-31(24,25)5/h20-26,36H,6-19H2,1-5H3,(H,32,33)(H,34,35)/t20-,21-,22-,23+,24-,25+,26+,30+,31-/m1/s1
InChIKeyZDSAGRUYIZLIJR-XARXUAFMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)NCCC(=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)CC(C)(C)O)C)C
CACTVS 3.385C[C@H](CCC(=O)NCCC(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)CC(C)(C)O
OpenEye OEToolkits 2.0.7CC(CCC(=O)NCCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C
CACTVS 3.385C[CH](CCC(=O)NCCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O
FormulaC31 H53 N O4
Name3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7vqp 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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PDB7vqp Lithocholic Acid Amides as Potent Vitamin D Receptor Agonists.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Y143 D144 K236 R270 S271 W282 C284 H301 H393
Binding residue
(residue number reindexed from 1)		Y21 D22 K47 R81 S82 W93 C95 H112 H204
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:7vqp, PDBe:7vqp, PDBj:7vqp
PDBsum7vqp
PubMed35053278
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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