Structure of PDB 8p9x Chain A Binding Site BS02

Receptor Information

>8p9x Chain A (length=239) Species: 7955 (Danio rerio)

MLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEVS

Ligand information

• Ligand ID: FO6
• InChI: InChI=1S/C27H36O3/c1-19-21(17-22(28)18-24(19)29)11-10-20-9-8-15-27(5)23(20)12-16-26(27,4)14-7-6-13-25(2,3)30/h10-11,22-24,28-30H,1,8-9,12,15-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,26+,27+/m1/s1
• InChIKey: PDMZSGSAGZTHDO-ZDIXCSTHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1(CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C#CC#CC(C)(C)O
  OpenEye OEToolkits 2.0.7: C[C@@]1(CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)C#CC#CC(C)(C)O
  CACTVS 3.385: CC(C)(O)C#CC#C[C]1(C)CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
  CACTVS 3.385: CC(C)(O)C#CC#C[C@@]1(C)CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C
• Formula: C27 H36 O3
• Name: (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
• PDB chain: 8p9x Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p9x A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): Y175 S265 R302 S303 S306 W314 C316 V328 H333 H423
• Binding residue (residue number reindexed from 1): Y21 S51 R88 S89 S92 W100 C102 V114 H119 H209
• Annotation score: 1

External links

• PDB: RCSB:8p9x, PDBe:8p9x, PDBj:8p9x
• PDBsum: 8p9x
• PubMed: 38982588
• UniProt: Q9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)