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Receptor Information

>5gie Chain D (length=230) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPPLSMLPHLADLVSYSIQ
KVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCG
SQDYKYDVTDVSTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDR
PGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSL
NEEHSKQYRSLSFQPENSMKLTPLVLEVFG

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

5gie Chain D 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	5gie Regulation of the vitamin D receptor by vitamin D lactam derivatives.
Resolution	2.387 Å
Binding residue (original residue number in PDB)	L223 S233 R270 S271 S274 W282 C284 V296 H393 Y397 L400
Binding residue (residue number reindexed from 1)	L38 S48 R85 S86 S89 W97 C99 V111 H204 Y208 L211
Annotation score	1
Binding affinity	MOAD: 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:5gie, PDBe:5gie, PDBj:5gie
PDBsum	5gie
PubMed	27500498
UniProt	P13053\|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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Structure of PDB 5gie Chain D Binding Site BS02