Structure of PDB 5gie Chain A Binding Site BS02

Receptor Information
>5gie Chain A (length=251) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDSLRPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMDGSSVTL
DLSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIE
VIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSHTLELIEPLIKFQVGLKK
LNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHP
PPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVF
G
Ligand information
Ligand IDVDP
InChIInChI=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
InChIKeyIVUJLUOFPHOBPG-HEMHZJQPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2N(CCCCc1ccccc1)C(CC2(O)C)CC(C)C5CCC4C(=C\C=C3/C(=C)C(O)CC(O)C3)\CCCC45C
OpenEye OEToolkits 1.9.2CC(CC1CC(C(=O)N1CCCCc2ccccc2)(C)O)C3CCC4C3(CCCC4=CC=C5CC(CC(C5=C)O)O)C
OpenEye OEToolkits 1.9.2C[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 3.385C[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 3.385C[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
FormulaC37 H53 N O4
Name
ChEMBL
DrugBank
ZINCZINC000028572172
PDB chain5gie Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5gie Regulation of the vitamin D receptor by vitamin D lactam derivatives.
Resolution2.387 Å
Binding residue
(original residue number in PDB)		S233 R270 S271 S274 W282 C284 V296 S297 H393 Y397
Binding residue
(residue number reindexed from 1)		S68 R105 S106 S109 W117 C119 V131 S132 H225 Y229
Annotation score1
Binding affinityMOAD: Kd=769.2nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5gie, PDBe:5gie, PDBj:5gie
PDBsum5gie
PubMed27500498
UniProtP13053|VDR_RAT Vitamin D3 receptor (Gene Name=Vdr)

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