GL1X · GenesisL1 explorer

MolNFT v1 · #40726 · protein

Ferrous chloroperoxidase (high dose data set)

2J19: “Ferrous chloroperoxidase (high dose data set)”. X-ray diffraction, 5 ligands (HEM, MAN, NAG), 2 pockets (best druggability 0.83). MolNFT v1 #40726 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
2J19
Type
protein
Length
299 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Chloroperoxidase
EC
1.11.1.10
UniProt
P04963
Ligands
HEM, MAN, NAG, MN, BR
Pockets
2 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 5% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AChloroperoxidase (EC 1.11.1.10)protein29939% helix, 5% strandP04963

Ligands and binding sites

  • HEM · Protoporphyrin IX containing Fe · ligand · chains A
  • MAN · alpha-D-mannopyranose · sugar · 12 copies · chains A
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A
  • MN · Manganese (II) ion · metal · chains A
  • BR · Bromide ion · ion · 3 copies · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13850.830.9154HEM, MAN
2500.260.7419empty

Modifications

Observed in the structure: 13 glycan, 1 modified (O-glycosylation, N-glycosylation, cyclization).

Compared structures

  • 2J19 · Ferrous Chloroperoxidase (high dose data set) · the same entry in another collection · chain A against A, TM-score 1.00
  • P04963 · AlphaFold monomer V2.0 prediction for chloroperoxidase (P04963) · a predicted model of the same protein · chain A against A, TM-score 1.00

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