Structure of PDB 1ayp Chain B Binding Site BS03

Receptor Information
>1ayp Chain B (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCC
YKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFAR
NKTTYNKKYQYYSNKHCRGSTPRC
Ligand information
Ligand IDINB
InChIInChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1
InChIKeyZULTVWFLRZJENJ-AREMUKBSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCCSC)NC(C)=O
ACDLabs 10.04O=P(OCC(NC(=O)C)COCCCCCCCCCCCCCCCCCC)(OCCSC)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O
FormulaC26 H54 N O6 P S
Name1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL SULFIDE
ChEMBL
DrugBankDB04112
ZINCZINC000014881051
PDB chain1ayp Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ayp A probe molecule composed of seventeen percent of total diffracting matter gives correct solutions in molecular replacement.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		F5 A18 G22 G29 G31 H47 D48 K52 K62
Binding residue
(residue number reindexed from 1)		F5 A18 G22 G29 G31 H47 D48 K52 K62
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H27 G29 G31 H47 D48 Y51 Y66 D91
Catalytic site (residue number reindexed from 1) H27 G29 G31 H47 D48 Y51 Y66 D91
Enzyme Commision number 3.1.1.4: phospholipase A2.
Gene Ontology
Molecular Function
GO:0004623 phospholipase A2 activity
GO:0005509 calcium ion binding
GO:0005543 phospholipid binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047498 calcium-dependent phospholipase A2 activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006644 phospholipid metabolic process
GO:0006954 inflammatory response
GO:0010744 positive regulation of macrophage derived foam cell differentiation
GO:0016042 lipid catabolic process
GO:0031640 killing of cells of another organism
GO:0034374 low-density lipoprotein particle remodeling
GO:0036335 intestinal stem cell homeostasis
GO:0042130 negative regulation of T cell proliferation
GO:0042742 defense response to bacterium
GO:0046337 phosphatidylethanolamine metabolic process
GO:0046470 phosphatidylcholine metabolic process
GO:0046473 phosphatidic acid metabolic process
GO:0050482 arachidonate secretion
GO:0050729 positive regulation of inflammatory response
GO:0050830 defense response to Gram-positive bacterium
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:1902563 regulation of neutrophil activation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0030141 secretory granule
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ayp, PDBe:1ayp, PDBj:1ayp
PDBsum1ayp
PubMed15299314
UniProtP14555|PA2GA_HUMAN Phospholipase A2, membrane associated (Gene Name=PLA2G2A)

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