Structure of PDB 4ple Chain A Binding Site BS02

Receptor Information
>4ple 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]
AASIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCK
MADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVH
GKEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQRE
FVCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFG
QLLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHA
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 chain4ple 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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PDB4ple Unexpected Allosteric Network Contributes to LRH-1 Co-regulator Selectivity.
Resolution1.752 Å
Binding residue
(original residue number in PDB)		T341 F342 M345 A349 L386 H390 I416 A420 G421 L424 L427 M428 A513 Y516 K520 L532
Binding residue
(residue number reindexed from 1)		T44 F45 M48 A52 L89 H93 I119 A123 G124 L127 L130 M131 A216 Y219 K223 L235
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:4ple, PDBe:4ple, PDBj:4ple
PDBsum4ple
PubMed26553876
UniProtO00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)

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