Structure of PDB 4oni Chain A Binding Site BS02

Receptor Information
>4oni Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKM
ADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHG
KEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREF
VCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQ
LLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHAK
Ligand information
Ligand IDEPH
InChIInChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11?,16-14+,20-18+/t37-/m1/s1
InChIKeyMABRTXOVHMDVAT-AAEGOEIASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@@](O)(=O)OCCN
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCC/C=C/CC/C=C/CC/C=C/C
OpenEye OEToolkits 1.5.0CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCCC=CCCC=CC)COP(=O)(O)OCCN
CACTVS 3.341CCCC=CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC=CCCC=CCCC=CC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 1.5.0CCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCCC=CCCC=CC)CO[P@](=O)(O)OCCN
FormulaC39 H68 N O8 P
NameL-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE
ChEMBL
DrugBankDB03047
ZINC
PDB chain4oni Chain A Residue 601 [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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PDB4oni Human nuclear receptor LRH1 bound to phosopholipids and SHP peptide
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F342 M345 I387 H390 I416 A420 G421 L424 M428 Y516 K520
Binding residue
(residue number reindexed from 1)		F44 M47 I89 H92 I118 A122 G123 L126 M130 Y218 K222
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity

View graph for
Molecular Function
External links
PDB RCSB:4oni, PDBe:4oni, PDBj:4oni
PDBsum4oni
PubMed
UniProtO00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)

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