Structure of PDB 1bjj Chain B Binding Site BS02

Receptor Information

>1bjj Chain B (length=122) Species: 8714 (Gloydius halys)

NLLQFNKMIKEETGKNAIPFYAFYGCYCGWGGQGKPKDGTDRCCFVHDCC
YGRLVNCNTKSDIYSYSLKEGYITCGKGTNCEEQICECDRVAAECFRRNL
DTYNNGYMFYRDSKCTETSEEC

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 1bjj Chain F Residue 134

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1bjj Structure of agkistrodotoxin in an orthorhombic crystal form with six molecules per asymmetric unit.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): D71 I72 E92
• Binding residue (residue number reindexed from 1): D62 I63 E82
• Annotation score: 1

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

External links

• PDB: RCSB:1bjj, PDBe:1bjj, PDBj:1bjj
• PDBsum: 1bjj
• PubMed: 10666574
• UniProt: P14421|PA2N_GLOHA Neutral phospholipase A2 agkistrodotoxin