MolNFT v1 · #72113 · protein
Mutation of methionine-86 in dehaloperoxidase-hemoglobin: effects of the asp-his-fe triad in a 3/3 globin
3MYN · Dehaloperoxidase a: “Mutation of methionine-86 in dehaloperoxidase-hemoglobin: effects of the asp-his-fe triad in a 3/3 globin”. X-ray diffraction, 3 ligands (HEM, SO4, CYN), 3 pockets (best druggability 0.70). MolNFT v1 #72113 on…
- PDB
- 3MYN
- Type
- protein
- Length
- 274 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehaloperoxidase a
- UniProt
- Q9NAV8
- Ligands
- HEM, SO4, CYN
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 77% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dehaloperoxidase a | 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 · 3 copies · chains A, B
- CYN · Cyanide ion · ion · 2 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 | 201 | 0.70 | 0.86 | 23 | HEM, CYN |
| 2 | 261 | 0.69 | 0.84 | 28 | HEM, CYN |
| 3 | 148 | 0.46 | 0.77 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 269 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3MYN · Mutation of Methionine-86 in Dehaloperoxidase-hemoglobin: Effects of the Asp-His-Fe Triad… · 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 3MYN · PDBe 3MYN · UniProt Q9NAV8
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