Structure of PDB 9eyr Chain A Binding Site BS02

Receptor Information
>9eyr Chain A (length=239) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRRLSMLPHLADLVS
YSIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMS
WSCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMA
ICLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKL
ADLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEV
Ligand information
Ligand IDA1H75
InChIInChI=1S/C34H56O4/c1-22-24(19-26(35)21-31(22)36)12-11-23-9-7-17-34(6)29(23)13-14-30(34)27(10-8-16-32(2,3)37)28-20-25(28)15-18-33(4,5)38/h11-12,25-31,35-38H,1,7-10,13-21H2,2-6H3/b23-11+,24-12-/t25-,26+,27-,28+,29+,30-,31+,34+/m1/s1
InChIKeyIKZQBCYVSWLJFE-OZUXJOQISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)CCC[CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
OpenEye OEToolkits 2.0.7C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)[C@H]4C[C@@H]4CCC(C)(C)O
OpenEye OEToolkits 2.0.7CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(C)(C)O)C4CC4CCC(C)(C)O
CACTVS 3.385CC(C)(O)CCC[C@H]([C@H]1C[C@@H]1CCC(C)(C)O)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O)C4=C
FormulaC34 H56 O4
Name(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain9eyr Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9eyr Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain.
Resolution2.56 Å
Binding residue
(original residue number in PDB)
S265 I299 R302 S303 S306 W314 C316 H333 L337 L341 H423
Binding residue
(residue number reindexed from 1)
S52 I86 R89 S90 S93 W101 C103 H120 L124 L128 H210
Annotation score1
External links
PDB RCSB:9eyr, PDBe:9eyr, PDBj:9eyr
PDBsum9eyr
PubMed38858308
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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