Structure of PDB 5xuq Chain A Binding Site BS02

Receptor Information

>5xuq Chain A (length=231) Species: 10116 (Rattus norvegicus)

KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRSPLSMLPHLADLVS
YSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMS
WDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMA
ICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQ
KLADLRSLNEEHSKQPENSMKLTPLVLEVFG

Ligand information

• Ligand ID: 8FF
• InChI: InChI=1S/C33H49NO3/c1-5-6-9-25(14-17-30(35)29-11-8-19-34-29)22(2)27-15-16-28-26(10-7-18-33(27,28)4)13-12-24-20-31(36)23(3)32(37)21-24/h8,11-13,19,22,25,27-28,31-32,34,36-37H,3,5-7,9-10,14-18,20-21H2,1-2,4H3/b26-13+/t22-,25+,27-,28+,31-,32-,33-/m1/s1
• InChIKey: LSFVNCITLLLHBJ-LTRSXRPOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCCC(CCC(=O)c1ccc[nH]1)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
  CACTVS 3.385: CCCC[CH](CCC(=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
  CACTVS 3.385: CCCC[C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4
  OpenEye OEToolkits 2.0.6: CCCC[C@@H](CCC(=O)c1ccc[nH]1)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C
• Formula: C33 H49 N O3
• PDB chain: 5xuq Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xuq Crystal structure of VDR-LBD complexed with antagonist 2-methylidene-19,26,27-trinor-22-(S)-butyl-1-hydroxy-25-oxo-25-(1H-pyrrol-2-yl)- vitamin D3
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y143 L223 S233 R270 S271 S274 W282 C284 H301 H393
• Binding residue (residue number reindexed from 1): Y21 L42 S52 R89 S90 S93 W101 C103 H120 H212
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0004879 nuclear receptor activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription

External links

• PDB: RCSB:5xuq, PDBe:5xuq, PDBj:5xuq
• PDBsum: 5xuq
• UniProt: P13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)