Structure of PDB 4rw3 Chain A Binding Site BS01

Receptor Information

>4rw3 Chain A (length=279) Species: 58218 (Loxosceles intermedia)

GNRRPIWIMGHMVNAIGQIDEFVNLGANSIETDVSFDDNANPEYTYHGIP
CDCGRNCKKYENFNDFLKGLRSATTPGNSKYQEKLVLVVFDLKTGSLYDN
QANDAGKKLAKNLLQHYWNNGNNGGRAYIVLSIPDLNHYPLIKGFKDQLT
KDGHPELMDKVGHDFSGNDDIGDVGKAYKKAGITGHIWQSDGITNCLPRG
LSRVNAAVANRDSANGFINKVYYWTVDKRSTTRDALDAGVDGIMTNYPDV
ITDVLNEAAYKKKFRVATYDDNPWVTFKK

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4rw3 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rw3 Structural Insights into Substrate Binding of Brown Spider Venom Class II Phospholipases D.
• Resolution: 1.72 Å
• Binding residue (original residue number in PDB): E32 D34 D92
• Binding residue (residue number reindexed from 1): E31 D33 D91
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H12 E32 D34 H48 G49 D53 D92 K94 W225 D228 N247
• Catalytic site (residue number reindexed from 1): H11 E31 D33 H47 G48 D52 D91 K93 W224 D227 N246
• Enzyme Commision number: 4.6.1.-

Gene Ontology

Molecular Function

• GO:0008081 phosphoric diester hydrolase activity
• GO:0016829 lyase activity
• GO:0046872 metal ion binding
• GO:0090729 toxin activity

Biological Process

• GO:0006629 lipid metabolic process
• GO:0016042 lipid catabolic process
• GO:0031640 killing of cells of another organism
• GO:0035821 modulation of process of another organism

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4rw3, PDBe:4rw3, PDBj:4rw3
• PDBsum: 4rw3
• PubMed: 25961401
• UniProt: P0CE82|A1HB2_LOXIN Dermonecrotic toxin LiSicTox-alphaIA1bii (Fragment)