Structure of PDB 1yok Chain A Binding Site BS02

Receptor Information
>1yok Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKLSTFGLMCKMADQT
LFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEGS
IFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCLK
FLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLLR
LPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHA
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 chain1yok Chain A Residue 100 [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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PDB1yok Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T341 F342 M345 H390 I416 Q419 G421 T423 L424 L427 A513 Y516 Y519 K520
Binding residue
(residue number reindexed from 1)		T39 F40 M43 H88 I114 Q117 G119 T121 L122 L125 A211 Y214 Y217 K218
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:1yok, PDBe:1yok, PDBj:1yok
PDBsum1yok
PubMed15707893
UniProtO00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)

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