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Acetyl CoA synthetase, salmonella enterica

Analyse Acetyl CoA synthetase, salmonella enterica in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1PG4
Type: protein
Length: 1,272 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetyl-CoA synthetase
EC: 6.2.1.1
UniProt: Q8ZKF6
Ligands: COA, PRX, MG, CL
Pockets: 7 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 34% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetyl-CoA synthetase (EC 6.2.1.1)	protein	633	34% helix, 25% strand	Q8ZKF6
B	Acetyl-CoA synthetase (EC 6.2.1.1)	protein	639	34% helix, 25% strand	Q8ZKF6

Ligands and binding sites

COA · Coenzyme A · ligand · 2 copies · chains A, B
PRX · Adenosine-5'-monophosphate-propyl ester · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 2 copies · chains A, B
CL · Chloride ion · ion · 2 copies · chains A, B
EDO · 1,2-ethanediol · additive · 5 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	877	0.85	0.87	103	COA, PRX, EDO
2	1161	0.82	0.83	122	COA, PRX, EDO
3	740	0.78	0.83	82	empty
4	98	0.51	0.83	23	empty
5	81	0.40	0.78	14	empty

Interfaces

1 interface between chains.

A–B · 703 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

1PG4 · Acetyl CoA Synthetase, Salmonella enterica · 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 1PG4 · PDBe 1PG4 · UniProt Q8ZKF6

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