Structure of PDB 2azz Chain A Binding Site BS03

Receptor Information
>2azz Chain A (length=124) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALWQFRSMIKCAIPGSHPLMDFNNYGCYCGLGGSGTPVDELDRCCETHDN
CYRDAKNLDSCKFLVDNPYTESYSYSCSNTEITCNSKNNACEAFICNCDR
NAAICFSKAPYNKEHKNLDTKKYC
Ligand information
Ligand IDTCH
InChIInChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
ACDLabs 12.01O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
CACTVS 3.370C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
CACTVS 3.370C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.7.2C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
FormulaC26 H45 N O7 S
NameTAUROCHOLIC ACID
ChEMBLCHEMBL224867
DrugBankDB04348
ZINCZINC000008214684
PDB chain2azz Chain A Residue 131 [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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PDB2azz Structural basis for bile salt inhibition of pancreatic phospholipase A2.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R6 I9 D21 N23 G30 F106
Binding residue
(residue number reindexed from 1)		R6 I9 D21 N23 G30 F106
Annotation score1
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:0002446 neutrophil mediated immunity
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:0010524 positive regulation of calcium ion transport into cytosol
GO:0016042 lipid catabolic process
GO:0019370 leukotriene biosynthetic process
GO:0030593 neutrophil chemotaxis
GO:0032652 regulation of interleukin-1 production
GO:0032757 positive regulation of interleukin-8 production
GO:0032869 cellular response to insulin stimulus
GO:0035556 intracellular signal transduction
GO:0043406 positive regulation of MAP kinase activity
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046324 regulation of D-glucose import
GO:0046470 phosphatidylcholine metabolic process
GO:0046471 phosphatidylglycerol metabolic process
GO:0048146 positive regulation of fibroblast proliferation
GO:0050482 arachidonate secretion
GO:0050778 positive regulation of immune response
GO:0051092 positive regulation of NF-kappaB transcription factor activity
GO:1904635 positive regulation of podocyte apoptotic process
Cellular Component
GO:0005576 extracellular region
GO:0009986 cell surface

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2azz, PDBe:2azz, PDBj:2azz
PDBsum2azz
PubMed17434532
UniProtP00592|PA21B_PIG Phospholipase A2, major isoenzyme (Gene Name=PLA2G1B)

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