Structure of PDB 2arm Chain A Binding Site BS01

Receptor Information
>2arm Chain A (length=121) Species: 97228 (Daboia russelii pulchella) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCC
YGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNL
NTYSKKYMLYPDFLCKGELKC
Ligand information
Ligand IDOIN
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyRKUNBYITZUJHSG-QKPAOTATSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC2CC1N(C)C(CC1)C2)C(c3ccccc3)CO
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
CACTVS 3.341CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](CO)c3ccccc3
FormulaC17 H23 N O3
Name(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE;
ATROPINE
ChEMBLCHEMBL1234973
DrugBank
ZINCZINC000100068360
PDB chain2arm Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2arm Crystal structures of the complexes of a group IIA phospholipase A2 with two natural anti-inflammatory agents, anisic acid, and atropine reveal a similar mode of binding
Resolution1.23 Å
Binding residue
(original residue number in PDB)		Y28 G30 W31 H48 D49 Y52 P68 K69
Binding residue
(residue number reindexed from 1)		Y27 G29 W30 H47 D48 Y51 P59 K60
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=7.68,Kd=21nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y28 G30 G32 H48 D49 Y52 Y73 D99
Catalytic site (residue number reindexed from 1) Y27 G29 G31 H47 D48 Y51 Y64 D89
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:0042130 negative regulation of T cell proliferation
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:2arm, PDBe:2arm, PDBj:2arm
PDBsum2arm
PubMed16596639
UniProtP59071|PA2B8_DABRR Basic phospholipase A2 VRV-PL-VIIIa

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