MolNFT v2 · #18169 · protein

Acetyl CoA Synthetase, Acetylated on Lys609

1PG3 · acetyl-CoA synthetase: “Acetyl CoA Synthetase, Acetylated on Lys609”. X-ray diffraction at 2.3, 3 ligands (COA, PRX, MG), 8 pockets (best druggability 0.86). MolNFT v2 #18169 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 1PG3
Type: protein
Length: 1,273 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2.3
Source: Salmonella enterica
Molecule: acetyl-CoA synthetase
EC: 6.2.1.1
UniProt: Q8ZKF6
Ligands: COA, PRX, MG
Pockets: 8 · best druggability 0.86

Structure

x-ray diffraction · resolution 2.3 · 2 distinct chains · 33% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	acetyl-CoA synthetase (EC 6.2.1.1)	protein	634	33% helix, 26% strand	Q8ZKF6
B	acetyl-CoA 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
PRX · Adenosine-5'-monophosphate-propyl ester · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 2 copies · chains A, B
EDO · 1,2-ethanediol · additive · 6 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, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	787	0.86	0.88	100	COA, PRX, EDO
2	1176	0.82	0.83	122	COA, PRX, EDO
3	430	0.75	0.84	50	empty
4	116	0.59	0.86	26	empty
5	98	0.49	0.81	23	empty

Interfaces

1 interface between chains.

A–B · 678 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

1PG3 · Acetyl CoA synthetase, acetylated on LYS609 · 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 1PG3 · PDBe 1PG3 · UniProt Q8ZKF6

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