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Crystal structure of porcine pancreatic phospholipase A2 complexed with berberine

Analyse Crystal structure of porcine pancreatic phospholipase A2 complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
4DBK
Type
protein
Length
124 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Phospholipase A2, major isoenzyme
EC
3.1.1.4
UniProt
P00592
Ligands
BER, CA
Pockets
1 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 9% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
APhospholipase A2, major isoenzyme (EC 3.1.1.4)protein12451% helix, 9% strandP00592

Ligands and binding sites

  • BER · Berberine · ligand · chains A
  • CA · Calcium ion · metal · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
11630.550.8025BER

Modifications

Observed in the structure: 7 disulfide (disulfide).

Compared structures

  • 4DBK · Crystal structure of porcine pancreatic phospholipase A2 complexed with berberine · the same entry in another collection · chain A against A, TM-score 1.00
  • P00592 · AlphaFold monomer V2.0 prediction for phospholipase A2, major isoenzyme (P00592) · a predicted model of the same protein · chain A against A, TM-score 0.96

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