MolNFT v1 · #94306 · protein
Structure of the L100F mutant of dehaloperoxidase-hemoglobin a from amphitrite ornata
4HSW · Dehaloperoxidase a: “Structure of the L100F mutant of dehaloperoxidase-hemoglobin a from amphitrite ornata”. X-ray diffraction, 2 ligands (HEM, SO4), 3 pockets (best druggability 0.76). MolNFT v1 #94306 on GenesisL1: 3D structure…
- PDB
- 4HSW
- Type
- protein
- Length
- 274 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehaloperoxidase a
- EC
- 1.11.1.7
- UniProt
- Q9NAV8
- Ligands
- HEM, SO4
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 77% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dehaloperoxidase a (EC 1.11.1.7) | protein | 137 | 77% helix, 1% strand | Q9NAV8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.76 | 0.89 | 23 | HEM |
| 2 | 218 | 0.70 | 0.86 | 26 | HEM |
| 3 | 109 | 0.36 | 0.74 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 223 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4HSW · Structure of the L100F mutant of dehaloperoxidase-hemoglobin A from Amphitrite ornata · the same entry in another collection · 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 Q9NAV8
- Elsewhere: RCSB PDB 4HSW · PDBe 4HSW · UniProt Q9NAV8
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