MolNFT v1 · #28856 · protein
Structure of coenzyme a-disulfide reductase from staphylococcus aureus refined at 1.54 ångström resolution
1YQZ · Coenzyme a disulfide reductase: “Structure of coenzyme a-disulfide reductase from staphylococcus aureus refined at 1.54 ångström resolution”. X-ray diffraction, 4 ligands (COA, FAD, MG), 5 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 1YQZ
- Type
- protein
- Length
- 874 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coenzyme a disulfide reductase
- UniProt
- O52582
- Ligands
- COA, FAD, MG, CL
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Coenzyme a disulfide reductase | protein | 437 | 28% helix, 30% strand | O52582 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains B
- CL · Chloride ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1131 | 0.83 | 0.84 | 120 | CL, COA, FAD |
| 2 | 1017 | 0.81 | 0.82 | 98 | CL, COA, FAD |
| 3 | 405 | 0.68 | 0.80 | 49 | empty |
| 4 | 357 | 0.58 | 0.76 | 36 | empty |
| 5 | 131 | 0.42 | 0.75 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 2804 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 1YQZ · Structure of Coenzyme A-Disulfide Reductase from Staphylococcus aureus refined at 1.54… · the same entry in another collection · chain A against A, TM-score 1.00
- O52582 · AlphaFold monomer V2.0 prediction for coenzyme a disulfide reductase (O52582) · 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 O52582
- Elsewhere: RCSB PDB 1YQZ · PDBe 1YQZ · UniProt O52582
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