Structure of PDB 1pob Chain A Binding Site BS03

Receptor Information
>1pob Chain A (length=118) Species: 8656 (Naja atra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYQFKNMIQCTVPSRSWWDFADYGCYCGRGGSGTPVDDLDRCCQVHDNC
YNEAEKISGCWPYFKTYSYECSQGTLTCKGGNNACAAAVCDCDRLAAICF
AGAPYNDNDYNINLKARC
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 chain1pob Chain A Residue 930 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pob Crystal structure of cobra-venom phospholipase A2 in a complex with a transition-state analogue.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L2 W18 F21 G29 G31 C44 H47 D48 N52 Y63
Binding residue
(residue number reindexed from 1)		L2 W18 F21 G29 G31 C44 H47 D48 N52 Y63
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y27 G29 G31 H47 D48 Y51 Y67 D93
Catalytic site (residue number reindexed from 1) Y27 G29 G31 H47 D48 Y51 Y67 D93
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
GO:0090729 toxin activity
Biological Process
GO:0006644 phospholipid metabolic process
GO:0016042 lipid catabolic process
GO:0035821 modulation of process of another organism
GO:0050482 arachidonate secretion
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pob, PDBe:1pob, PDBj:1pob
PDBsum1pob
PubMed2274787
UniProtP00598|PA2A1_NAJAT Acidic phospholipase A2 1

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