Structure of PDB 9ez1 Chain A Binding Site BS02

Receptor Information
>9ez1 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]
HMLSDEQMQIINSLVEAHHKTYDDSYSDFVRFRPPVRLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTAEDQIALLKSSAIEIIMLRSNQSFSLEDMSW
SCGGPDFKYCINDVTKAGHTLELLEPLVKFQVGLKKLKLHEEEHVLLMAI
CLLSPDRPGVQDHVRIEALQDRLCDVLQAYIRIQHPGGRLLYAKMIQKLA
DLRSLNEEHSKQYRSLSFQPEHSMQLTPLVLEVFGSEVS
Ligand information
Ligand IDA1H9P
InChIInChI=1S/C27H42O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-18(2)23(28)16-24(29)25(20)30/h6,10-11,14,17,21-25,28-31H,2,7-9,12-13,15-16H2,1,3-5H3/b14-6+,19-10+,20-11+/t17-,21-,22+,23+,24+,25+,27-/m1/s1
InChIKeyXJSWZYAFAWQLMY-QGBWYHTPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CC=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C
OpenEye OEToolkits 2.0.7C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@@H]([C@H](C[C@@H](C3=C)O)O)O)C
CACTVS 3.385C[CH](CC=CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C
CACTVS 3.385C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@H](O)[C@@H](O)C[C@H](O)C/3=C
FormulaC27 H42 O4
Name1,4a,25-trihydroxyvitamin D3;
(1S,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-oxidanyl-hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol
ChEMBL
DrugBank
ZINC
PDB chain9ez1 Chain A Residue 501 [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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PDB9ez1 4-Hydroxy-1 alpha ,25-Dihydroxyvitamin D 3 : Synthesis and Structure-Function Study.
Resolution1.95 Å
Binding residue
(original residue number in PDB)
Y175 F182 L261 V262 S265 R302 S303 S306 W314 C316 H333 H423
Binding residue
(residue number reindexed from 1)
Y22 F29 L47 V48 S51 R88 S89 S92 W100 C102 H119 H209
Annotation score1
External links
PDB RCSB:9ez1, PDBe:9ez1, PDBj:9ez1
PDBsum9ez1
PubMed38785958
UniProtQ9PTN2|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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