Research workbench
1.80A resolution structure of iron bound bfrb (C89S, K96C) from pseudomonas aeruginosa
Analyse 1.80A resolution structure of iron bound bfrb (C89S, K96C) from pseudomonas… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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