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Receptor Information

>1ie9 Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVT
LELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAI
EVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQV
GLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIR
CRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLV
LEVFG

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

1ie9 Chain A Residue 500 [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	1ie9 Crystal structures of the vitamin D receptor complexed to superagonist 20-epi ligands.
Resolution	1.4 Å
Binding residue (original residue number in PDB)	Y143 L233 S237 R274 S275 S278 W286 H305 H397
Binding residue (residue number reindexed from 1)	Y26 L65 S69 R106 S107 S110 W118 H137 H229
Annotation score	4
Binding affinity	PDBbind-CN: -logKd/Ki=10.19,Kd=0.065nM BindingDB: EC50=10nM,IC50=1.1nM,Kd=0.065nM

Enzyme Commision number

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

	Biological Process
GO:0006355	regulation of DNA-templated transcription

PDB	RCSB:1ie9, PDBe:1ie9, PDBj:1ie9
PDBsum	1ie9
PubMed	11344298
UniProt	P11473\|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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Structure of PDB 1ie9 Chain A Binding Site BS01