Structure of PDB 1mkv Chain A Binding Site BS02

Receptor Information
>1mkv Chain A (length=123) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALWQFNGMIKCKIPSSEPLLDFNNYGCYCGLGGSGTPVDDLDRCCQTHDN
CYKQAKKLDSCKVLVDNPYTNNYSYSCSNNEITCSSENNACEAFICNCDR
NAAICFSKVPYNKEHKNLDKKNC
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 chain1mkv Chain A Residue 150 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mkv Structure of the complex of bovine pancreatic phospholipase A2 with a transition-state analogue.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		L2 P18 F22 N23 G30 L31 G32 C45 H48 D49 Y52 K53 Y69
Binding residue
(residue number reindexed from 1)		L2 P18 F22 N23 G30 L31 G32 C45 H48 D49 Y52 K53 Y69
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y28 G30 G32 H48 D49 Y52 Y73 D99
Catalytic site (residue number reindexed from 1) Y28 G30 G32 H48 D49 Y52 Y73 D99
Enzyme Commision number 3.1.1.4: phospholipase A2.
Gene Ontology
Molecular Function
GO:0004623 phospholipase A2 activity
GO:0005102 signaling receptor binding
GO:0005509 calcium ion binding
GO:0005543 phospholipid binding
GO:0016787 hydrolase activity
GO:0032052 bile acid binding
GO:0046872 metal ion binding
GO:0047498 calcium-dependent phospholipase A2 activity
Biological Process
GO:0002227 innate immune response in mucosa
GO:0006629 lipid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0006644 phospholipid metabolic process
GO:0008284 positive regulation of cell population proliferation
GO:0016042 lipid catabolic process
GO:0019731 antibacterial humoral response
GO:0046470 phosphatidylcholine metabolic process
GO:0046471 phosphatidylglycerol metabolic process
GO:0048146 positive regulation of fibroblast proliferation
GO:0050482 arachidonate secretion
GO:0050830 defense response to Gram-positive bacterium
GO:0061844 antimicrobial humoral immune response mediated by antimicrobial peptide
GO:1904635 positive regulation of podocyte apoptotic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0009986 cell surface

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mkv, PDBe:1mkv, PDBj:1mkv
PDBsum1mkv
PubMed9761900
UniProtP00593|PA21B_BOVIN Phospholipase A2 (Gene Name=PLA2G1B)

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