Structure of PDB 8pwe Chain A Binding Site BS02

Receptor Information

>8pwe Chain A (length=239) Species: 7955 (Danio rerio)

HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVS
YSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMS
WSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMA
ICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKL
ADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV

Ligand information

• Ligand ID: FUW
• InChI: InChI=1S/C26H34O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5,7,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25-/m0/s1
• InChIKey: OLHIEYMTIUZOBO-FNSLBOAPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCC#CCC(C)(C)O
  CACTVS 3.385: CC\C(=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)c2cccc(CCC#CCC(C)(C)O)c2
  CACTVS 3.385: CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(C)(C)O)c2
  OpenEye OEToolkits 2.0.7: CCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCC#CCC(C)(C)O
• Formula: C26 H34 O3
• Name: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-hept-3-ynyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
• PDB chain: 8pwe Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pwe Novel Des-C-Ring and Aromatic-D-Ring analogs Acting as Potent Agonists of the Vitamin D Receptor (VDR)
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y175 V262 S265 I296 R302 S303 S306 W314 C316 Y323 H333 L341
• Binding residue (residue number reindexed from 1): Y22 V49 S52 I83 R89 S90 S93 W101 C103 Y110 H120 L128
• Annotation score: 1

External links

• PDB: RCSB:8pwe, PDBe:8pwe, PDBj:8pwe
• PDBsum: 8pwe
• UniProt: Q9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)