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Receptor Information

>6xzj 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 ID

VDX

InChI

InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

InChIKey

GMRQFYUYWCNGIN-NKMMMXOESA-N

SMILES

Software	SMILES
CACTVS 3.341	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.5.0	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
CACTVS 3.341	C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
ACDLabs 10.04	OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3

Formula

C27 H44 O3

Name

5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL;
1,25 DIHYDROXY VITAMIN D3

PDB chain

6xzj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6xzj Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	Y175 V262 S265 R302 S303 S306 W314 C316 V328 H333 H423
Binding residue (residue number reindexed from 1)	Y22 V49 S52 R89 S90 S93 W101 C103 V115 H120 H210
Annotation score	4
Binding affinity	BindingDB: Kd=1200nM,EC50=5.5nM

Enzyme Commision number

	Molecular Function
GO:0003677	DNA binding
GO:0004879	nuclear receptor activity

	Biological Process
GO:0006355	regulation of DNA-templated transcription

	Cellular Component
GO:0005634	nucleus

PDB	RCSB:6xzj, PDBe:6xzj, PDBj:6xzj
PDBsum	6xzj
PubMed	32935897
UniProt	Q9PTN2\|VDRA_DANRE Vitamin D3 receptor A (Gene Name=vdra)

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Structure of PDB 6xzj Chain A Binding Site BS02