MolNFT v1 · #172851 · protein
Crystal structure of active site mutant of sq isomerase (yihs-H248A) from salmonella enterica in complex with sulfofructose (sf)
7AG4 · Sulfoquinovose isomerase: “Crystal structure of active site mutant of sq isomerase (yihs-H248A) from salmonella enterica in complex with…”. X-ray diffraction, 1 ligand (RB8), 20 pockets (best druggability 0.76). MolNFT v1 #172851 on…
- PDB
- 7AG4
- Type
- protein
- Length
- 2,502 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfoquinovose isomerase
- EC
- 5.3.1.31
- UniProt
- Q8ZKT7
- Ligands
- RB8
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 5 distinct chains · 50% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sulfoquinovose isomerase (EC 5.3.1.31) | protein | 413 | 50% helix, 10% strand | Q8ZKT7 |
| B | Sulfoquinovose isomerase (EC 5.3.1.31) | protein | 416 | 50% helix, 10% strand | Q8ZKT7 |
| D, C | Sulfoquinovose isomerase (EC 5.3.1.31) | protein | 425 | 49% helix, 10% strand | Q8ZKT7 |
| F | Sulfoquinovose isomerase (EC 5.3.1.31) | protein | 406 | 51% helix, 11% strand | Q8ZKT7 |
| E | Sulfoquinovose isomerase (EC 5.3.1.31) | protein | 417 | 50% helix, 10% strand | Q8ZKT7 |
Ligands and binding sites
- RB8 · 6-deoxy-6-sulfo-D-fructose · ligand · 6 copies · chains A, B, D, F, C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 89 | 0.76 | 0.98 | 27 | RB8 |
| 2 | 67 | 0.73 | 0.98 | 21 | RB8 |
| 3 | 68 | 0.73 | 0.97 | 25 | RB8 |
| 4 | 219 | 0.72 | 0.88 | 43 | RB8 |
| 5 | 56 | 0.70 | 0.97 | 22 | empty |
Interfaces
12 interfaces between chains.
- B–E · 795 Ų buried · 12 hydrogen bonds · protein-protein
- C–E · 777 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 769 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 753 Ų buried · 11 hydrogen bonds · protein-protein
- D–F · 705 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 7AG4 · Crystal structure of active site mutant of SQ Isomerase (YihS-H248A) from Salmonella… · the same entry in another collection · chain E against E, TM-score 1.00
- Q8ZKT7 · AlphaFold monomer V2.0 prediction for sulfoquinovose isomerase (Q8ZKT7) · a predicted model of the same protein · 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 Q8ZKT7
- Elsewhere: RCSB PDB 7AG4 · PDBe 7AG4 · UniProt Q8ZKT7
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