Structure of PDB 8pwd Chain A Binding Site BS02

Receptor Information

>8pwd Chain A (length=237) Species: 7955 (Danio rerio)

MLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSE

Ligand information

• Ligand ID: FT9
• InChI: InChI=1S/C26H28F6O3/c1-3-19(11-12-20-15-22(33)16-23(34)17(20)2)21-10-7-9-18(14-21)8-5-4-6-13-24(35,25(27,28)29)26(30,31)32/h7,9-12,14,22-23,33-35H,2-3,5,8,13,15-16H2,1H3/b19-11+,20-12-/t22-,23+/m1/s1
• InChIKey: LEJUFRSKGGKGDS-JRJKOMHBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCC#CCC(C(F)(F)F)(C(F)(F)F)O
  CACTVS 3.385: CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2
  CACTVS 3.385: CCC(=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)/c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2
  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(F)(F)F)(C(F)(F)F)O
• Formula: C26 H28 F6 O3
• Name: (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
• PDB chain: 8pwd Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pwd Novel Des-C-Ring and Aromatic-D-Ring analogs Acting as Potent Agonists of the Vitamin D Receptor (VDR)
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y175 V262 S265 I296 R302 S303 S306 W314 Y323 H333 L341 H423 Y427
• Binding residue (residue number reindexed from 1): Y21 V48 S51 I82 R88 S89 S92 W100 Y109 H119 L127 H209 Y213
• Annotation score: 1

External links

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