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Receptor Information

>5gid Chain A (length=237) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMPLSMLPHLADLVSY
SIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSW
DCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAI
CIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQK
LADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFG

Ligand ID

VDP

InChI

InChI=1S/C37H53NO4/c1-25(21-30-24-37(4,42)35(41)38(30)20-9-8-13-27-11-6-5-7-12-27)32-17-18-33-28(14-10-19-36(32,33)3)15-16-29-22-31(39)23-34(40)26(29)2/h5-7,11-12,15-16,25,30-34,39-40,42H,2,8-10,13-14,17-24H2,1,3-4H3/b28-15+,29-16-/t25-,30+,31-,32-,33+,34+,36-,37-/m1/s1

InChIKey

IVUJLUOFPHOBPG-HEMHZJQPSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C2N(CCCCc1ccccc1)C(CC2(O)C)CC(C)C5CCC4C(=C\C=C3/C(=C)C(O)CC(O)C3)\CCCC45C
OpenEye OEToolkits 1.9.2	CC(CC1CC(C(=O)N1CCCCc2ccccc2)(C)O)C3CCC4C3(CCCC4=CC=C5CC(CC(C5=C)O)O)C
OpenEye OEToolkits 1.9.2	C[C@H](C[C@H]1C[C@@](C(=O)N1CCCCc2ccccc2)(C)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H](C[C@@H](C5=C)O)O)C
CACTVS 3.385	C[CH](C[CH]1C[C](C)(O)C(=O)N1CCCCc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C[CH](O)C5=C
CACTVS 3.385	C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCCCc2ccccc2)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C\C=C5\C[C@@H](O)C[C@H](O)C5=C

Formula

C37 H53 N O4

Name

PDB chain

5gid 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	5gid Regulation of the vitamin D receptor by vitamin D lactam derivatives.
Resolution	2.151 Å
Binding residue (original residue number in PDB)	L220 L223 S233 I267 R270 S271 S274 W282 H393 Y397 F418
Binding residue (residue number reindexed from 1)	L38 L41 S51 I85 R88 S89 S92 W100 H211 Y215 F236
Annotation score	1
Binding affinity	MOAD: Kd=769.2nM PDBbind-CN: -logKd/Ki=6.11,Kd=769.2nM

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:5gid, PDBe:5gid, PDBj:5gid
PDBsum	5gid
PubMed	27500498
UniProt	P13053\|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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Structure of PDB 5gid Chain A Binding Site BS02