Research workbench
Siderophore hydrolase EstB mutant E211Q from Aspergillus fumigatus
Analyse Siderophore hydrolase EstB mutant E211Q from Aspergillus fumigatus in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6GUL
- Type
- protein
- Length
- 563 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.3
- Source
- Aspergillus fumigatus Af293
- Molecule
- Siderophore esterase IroE-like, putative
- UniProt
- Q4WF29
- Ligands
- SO4, CL
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · resolution 2.3 · 2 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Siderophore esterase IroE-like, putative | protein | 282 | 41% helix, 22% strand | Q4WF29 |
| B | Siderophore esterase IroE-like, putative | protein | 281 | 40% helix, 21% strand | Q4WF29 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, 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
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.68 | 0.80 | 51 | SO4 |
| 2 | 410 | 0.67 | 0.79 | 46 | SO4 |
| 3 | 138 | 0.59 | 0.84 | 26 | GOL |
| 4 | 132 | 0.58 | 0.84 | 23 | GOL |
| 5 | 61 | 0.40 | 0.80 | 23 | SO4 |
Interfaces
1 interface between chains.
- A–B · 2086 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6GUL · Siderophore hydrolase estb mutant E211Q from aspergillus fumigatus · the same entry in another collection · chain A against A, TM-score 1.00
- Q4WF29 · AlphaFold monomer V2.0 prediction for siderophore triacetylfusarinine C esterase (Q4WF29) · a predicted model of the same protein · chain B 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 Q4WF29
- Elsewhere: RCSB PDB 6GUL · PDBe 6GUL · UniProt Q4WF29
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