Structure of PDB 4oni Chain B Binding Site BS02

Receptor Information
>4oni Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMA
DQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGK
EGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFV
CLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQL
LLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHAKRA
Ligand information
Ligand IDP6L
InChIInChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h18,20,22,24,37-38,41-42H,3-17,19,21,23,25-36H2,1-2H3,(H,45,46)/b20-18+,24-22-/t37-,38+/m1/s1
InChIKeyWLVNRDXLPAAELE-GDRYEXQRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC=CCCCCCCCCC
CACTVS 3.341CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OC[C@H](O)CO)OC(=O)CCCC\C=C/CCCCCCCCC
ACDLabs 10.04O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCC/C=C/CCCCCCCCC)CCCC\C=C/CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCC=CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC=CCCCCCCCCC
CACTVS 3.341CCCCCCCCCC=CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC=CCCCCCCCCC
FormulaC40 H75 O10 P
Name(2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE
ChEMBL
DrugBank
ZINCZINC000098209291
PDB chain4oni Chain B 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 L386 H390 Q419 A420 G421 L424 M428 A513 Y516 K520
Binding residue
(residue number reindexed from 1)		F43 M46 L87 H91 Q120 A121 G122 L125 M129 A214 Y217 K221
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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