MolNFT v1 · #106756 · protein
1.80A resolution structure of iron bound bfrb (C89S, K96C) from pseudomonas aeruginosa
4TOH · Bacterioferritin: “1.80A resolution structure of iron bound bfrb (C89S, K96C) from pseudomonas aeruginosa”. X-ray diffraction, 4 ligands (HEM, FE2, K), 6 pockets (best druggability 0.70). MolNFT v1 #106756 on GenesisL1: 3D…
- PDB
- 4TOH
- Type
- protein
- Length
- 624 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bacterioferritin
- EC
- 1.16.3.1
- UniProt
- Q9HY79
- Ligands
- HEM, FE2, K, SO4
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Bacterioferritin (EC 1.16.3.1) | protein | 156 | 79% helix, 0% strand | Q9HY79 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 3 copies · chains A, B, C, D
- FE2 · Fe (II) ion · metal · 37 copies · chains A, B, D, C
- K · Potassium ion · metal · chains B, C, D
- SO4 · Sulfate ion · ion · 2 copies · chains A, D, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 204 | 0.70 | 0.86 | 32 | HEM |
| 2 | 338 | 0.55 | 0.75 | 29 | FE2 |
| 3 | 159 | 0.41 | 0.73 | 20 | empty |
| 4 | 113 | 0.38 | 0.74 | 20 | FE2 |
| 5 | 108 | 0.37 | 0.74 | 18 | FE2 |
Interfaces
5 interfaces between chains.
- A–B · 929 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 574 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 515 Ų buried · 9 hydrogen bonds · protein-protein
- B–D · 509 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 50 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4TOH · 1.80A resolution structure of Iron Bound BfrB (C89S, K96C) from Pseudomonas aeruginosa · 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 Q9HY79
- Elsewhere: RCSB PDB 4TOH · PDBe 4TOH · UniProt Q9HY79
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