MolNFT v1 · #123670 · protein
Crystal structure of salmonella enterica acetyl-CoA synthetase (acs) in complex with camp and coenzyme a
5JRH · Acetyl-coenzyme a synthetase: “Crystal structure of salmonella enterica acetyl-CoA synthetase (acs) in complex with camp and coenzyme a”. X-ray diffraction, 3 ligands (COA, CMP, MG), 8 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 5JRH
- Type
- protein
- Length
- 1,279 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-coenzyme a synthetase
- EC
- 6.2.1.1
- UniProt
- Q8ZKF6
- Ligands
- COA, CMP, MG
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 640 | 34% helix, 25% strand | Q8ZKF6 |
| B | Acetyl-coenzyme a synthetase (EC 6.2.1.1) | protein | 639 | 33% helix, 25% strand | Q8ZKF6 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- CMP · Adenosine-3',5'-cyclic-monophosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- BU3 · (R,R)-2,3-butanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 948 | 0.84 | 0.86 | 123 | COA, CMP |
| 2 | 717 | 0.84 | 0.87 | 82 | COA, CMP |
| 3 | 315 | 0.59 | 0.77 | 29 | BU3 |
| 4 | 248 | 0.57 | 0.78 | 27 | BU3 |
| 5 | 99 | 0.51 | 0.82 | 15 | BU3 |
Interfaces
1 interface between chains.
- A–B · 1211 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 5JRH · Crystal structure of Salmonella enterica acetyl-CoA synthetase (Acs) in complex with cAMP… · the same entry in another collection · chain A against A, TM-score 1.00
- Q8ZKF6 · AlphaFold monomer V2.0 prediction for acetyl-coenzyme a synthetase (Q8ZKF6) · 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 Q8ZKF6
- Elsewhere: RCSB PDB 5JRH · PDBe 5JRH · UniProt Q8ZKF6
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