Structure of PDB 1poc Chain A Binding Site BS02

Receptor Information
>1poc Chain A (length=134) Species: 7460 (Apis mellifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIYPGTLWCGHGNKSSGPNELGRFKHTDACCRTHDMCPDVMSAGESKHGL
TNTASHTRLSCDCDDKFYDCLKNSADTISSYFVGKMYFNLIDTKCYKLEH
PVTGCGERTEGRCLHYTVDKSKPKVYQWFDLRKY
Ligand information
Ligand IDGEL
InChIInChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
InChIKeyRCCNUBYROFOKAU-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCOC[C@H](CO[P@@](O)(=O)OCCN)O[P@](O)(=O)CCCCCCC
CACTVS 3.341CCCCCCCCOC[CH](CO[P](O)(=O)OCCN)O[P](O)(=O)CCCCCCC
ACDLabs 10.04O=P(OCC(OP(=O)(O)CCCCCCC)COCCCCCCCC)(OCCN)O
OpenEye OEToolkits 1.5.0CCCCCCCCOCC(COP(=O)(O)OCCN)OP(=O)(CCCCCCC)O
OpenEye OEToolkits 1.5.0CCCCCCCCOCC(CO[P@](=O)(O)OCCN)O[P@](=O)(CCCCCCC)O
FormulaC20 H45 N O8 P2
Name1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
ChEMBLCHEMBL1159973
DrugBankDB03565
ZINC
PDB chain1poc Chain A Residue 420 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1poc Crystal structure of bee-venom phospholipase A2 in a complex with a transition-state analogue.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G10 H11 G12 H34 D35 H56 T57 Y87
Binding residue
(residue number reindexed from 1)		G10 H11 G12 H34 D35 H56 T57 Y87
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.4: phospholipase A2.
Gene Ontology
Molecular Function
GO:0004623 phospholipase A2 activity
GO:0005509 calcium ion binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047498 calcium-dependent phospholipase A2 activity
Biological Process
GO:0006644 phospholipid metabolic process
GO:0016042 lipid catabolic process
GO:0050482 arachidonate secretion
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1poc, PDBe:1poc, PDBj:1poc
PDBsum1poc
PubMed2274788
UniProtP00630|PA2_APIME Phospholipase A2

[Back to BioLiP]