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Receptor Information

>4itf Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGSVTLE
LSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEV
IMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGL
KKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCR
HPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLE
VFG

Ligand ID

TFY

InChI

InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-19-31-32-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1

InChIKey

JNEGSYOGGVGOIX-YVUZACRZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCn4cnnn4)O)C
ACDLabs 12.01	n1nnn(c1)CCC4C(O)CC(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)\C(=C)C4O
CACTVS 3.370	C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCn4cnnn4)[CH](O)C3=C
CACTVS 3.370	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4cnnn4)[C@H](O)C3=C
OpenEye OEToolkits 1.7.6	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@@H]([C@@H](C3=C)O)CCn4cnnn4)O)C

Formula

C30 H48 N4 O3

Name

PDB chain

4itf 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	4itf Synthesis of 2 alpha-heteroarylalkyl active vitamin d3 with therapeutic effect on enhancing bone mineral density in vivo
Resolution	2.84 Å
Binding residue (original residue number in PDB)	Y143 D144 Y147 V234 Y236 S237 R274 S275 S278 W286 C288 V300 H305 L313 H397
Binding residue (residue number reindexed from 1)	Y26 D27 Y30 V64 Y66 S67 R104 S105 S108 W116 C118 V130 H135 L143 H227
Annotation score	1
Binding affinity	BindingDB: EC50=0.290000nM

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:4itf, PDBe:4itf, PDBj:4itf
PDBsum	4itf
PubMed	24900728
UniProt	P11473\|VDR_HUMAN Vitamin D3 receptor (Gene Name=VDR)

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Structure of PDB 4itf Chain A Binding Site BS01