Structure of PDB 3w5p Chain A Binding Site BS02

Receptor Information

>3w5p Chain A (length=240) Species: 10116 (Rattus norvegicus)

KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLV
SYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDM
SWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLM
AICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMI
QKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN

Ligand information

• Ligand ID: 4OA
• InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: 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)O)C)C
  CACTVS 3.341: C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  ACDLabs 10.04: O=C(O)CCC(C4C3(C(C2C(C1(CCC(O)CC1CC2)C)CC3)CC4)C)C
  OpenEye OEToolkits 1.5.0: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
  CACTVS 3.341: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Formula: C24 H40 O3
• Name: (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid;
  Lithocholic acid
• ChEMBL: CHEMBL1478
• ZINC: ZINC000003918156
• PDB chain: 3w5p Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3w5p Crystal structures of complexes of vitamin D receptor ligand-binding domain with lithocholic acid derivatives.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Y143 S271 S274 W282 V296 H301 H393
• Binding residue (residue number reindexed from 1): Y21 S91 S94 W102 V116 H121 H213
• 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:3w5p, PDBe:3w5p, PDBj:3w5p
• PDBsum: 3w5p
• PubMed: 23723390
• UniProt: P13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)