Structure of PDB 1td7 Chain A Binding Site BS02

Receptor Information
>1td7 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 IDNFL
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
InChIKeyJZFPYUNJRRFVQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
CACTVS 3.341OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O
FormulaC13 H9 F3 N2 O2
Name2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID;
2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID
ChEMBLCHEMBL63323
DrugBankDB04552
ZINCZINC000000125031
PDB chain1td7 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1td7 Non-steroidal anti-inflammatory drugs as potent inhibitors of phospholipase A2: structure of the complex of phospholipase A2 with niflumic acid at 2.5 Angstroms resolution.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L2 F5 I9 W19 F22 G30 Y64 F101
Binding residue
(residue number reindexed from 1)		L2 F5 I9 W18 F21 G29 Y63 F100
Annotation score1
Binding affinityMOAD: Kd=43uM
PDBbind-CN: -logKd/Ki=4.37,Kd=43uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1td7, PDBe:1td7, PDBj:1td7
PDBsum1td7
PubMed16301791
UniProtP60045|PA2A3_NAJSG Acidic phospholipase A2 3 (Fragment)

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