MolNFT v1 · #22003 · protein
Crystal structure of the glyoxalase family protein APC24694 from bacillus cereus
1SS4: “Crystal structure of the glyoxalase family protein APC24694 from bacillus cereus”. X-ray diffraction, 3 ligands (GSH, NA, MG), 2 pockets (best druggability 0.67). MolNFT v1 #22003 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1SS4
- Type
- protein
- Length
- 294 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glyoxalase family protein
- UniProt
- Q81F54
- Ligands
- GSH, NA, MG
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glyoxalase family protein | protein | 149 | 21% helix, 44% strand | Q81F54 |
| B | Glyoxalase family protein | protein | 145 | 21% helix, 45% strand | Q81F54 |
Ligands and binding sites
- GSH · Glutathione · ligand · chains A, B
- NA · Sodium ion · metal · chains A
- MG · Magnesium ion · metal · chains B
- FMT · Formic acid · additive · 4 copies · chains A, B
- ACT · Acetate ion · additive · chains A, B
- CIT · Citric acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 283 | 0.67 | 0.82 | 34 | CIT |
| 2 | 249 | 0.63 | 0.81 | 33 | ACT |
Interfaces
1 interface between chains.
- A–B · 3631 Ų buried · 72 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 modified (engineered).
Compared structures
- 1SS4 · Crystal Structure of the Glyoxalase Family Protein APC24694 from Bacillus cereus · 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 Q81F54
- Elsewhere: RCSB PDB 1SS4 · PDBe 1SS4 · UniProt Q81F54
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