Structure of PDB 1oxr Chain A Binding Site BS01

Receptor Information
>1oxr Chain A (length=119) Species: 195058 (Naja sagittifera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYQFKNMIQCTVPSRSWQDFADYGCYCGKGGSGTPVDDLDRCCQVHDNC
YNEAENISGCRPYFKTYSYECTQGTLTCKGDNNACAASVCDCDRLAAICF
AGAPYNDANYNIDLKARCN
Ligand information
Ligand IDAIN
InChIInChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyBSYNRYMUTXBXSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Oc1ccccc1C(=O)O
ACDLabs 10.04O=C(Oc1ccccc1C(=O)O)C
CACTVS 3.341CC(=O)Oc1ccccc1C(O)=O
FormulaC9 H8 O4
Name2-(ACETYLOXY)BENZOIC ACID;
ACETYLSALICYLIC ACID;
ASPIRIN
ChEMBLCHEMBL25
DrugBankDB00945
ZINCZINC000000000053
PDB chain1oxr Chain A Residue 141 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oxr Aspirin induces its anti-inflammatory effects through its specific binding to phospholipase A2: crystal structure of the complex formed between phospholipase A2 and aspirin at 1.9 angstroms resolution.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		L2 G30 Y64
Binding residue
(residue number reindexed from 1)		L2 G29 Y63
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=5.19,Kd=6.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y28 G30 G32 H48 D49 Y52 Y68 D94
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
Biological Process
GO:0006644 phospholipid metabolic process
GO:0016042 lipid catabolic process
GO:0050482 arachidonate secretion
Cellular Component
GO:0005576 extracellular region

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Cellular Component
External links
PDB RCSB:1oxr, PDBe:1oxr, PDBj:1oxr
PDBsum1oxr
PubMed15823962
UniProtP60045|PA2A3_NAJSG Acidic phospholipase A2 3 (Fragment)

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