MolNFT v1 · #40725 · protein
Chloroperoxidase mixture of ferric and ferrous states (low dose data set)
2J18: “Chloroperoxidase mixture of ferric and ferrous states (low dose data set)”. X-ray diffraction, 5 ligands (HEM, MAN, NAG), 2 pockets (best druggability 0.83). MolNFT v1 #40725 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2J18
- 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).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chloroperoxidase (EC 1.11.1.10) | protein | 299 | 39% helix, 5% strand | P04963 |
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 383 | 0.83 | 0.91 | 56 | HEM, MAN |
| 2 | 57 | 0.29 | 0.75 | 17 | empty |
Modifications
Observed in the structure: 13 glycan, 1 disulfide, 1 modified (O-glycosylation, N-glycosylation, disulfide, cyclization).
Compared structures
- 2J18 · Chloroperoxidase mixture of ferric and ferrous states (low 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
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P04963
- Elsewhere: RCSB PDB 2J18 · PDBe 2J18 · UniProt P04963
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