MolNFT v1 · #14294 · protein

Biosynthetic thiolase, CYS89 acetylated, unliganded form

1M4S · Acetyl-CoA acetyltransferase: “Biosynthetic thiolase, CYS89 acetylated, unliganded form”. X-ray diffraction, 1 ligand (SO4), 17 pockets (best druggability 0.79). MolNFT v1 #14294 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 1M4S
Type: protein
Length: 1,568 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetyl-CoA acetyltransferase
EC: 2.3.1.9
UniProt: P07097
Ligands: SO4
Pockets: 17 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Acetyl-CoA acetyltransferase (EC 2.3.1.9)	protein	392	39% helix, 23% strand	P07097

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B
GOL · Glycerol · additive · 4 copies · chains A, B

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

Pockets

17 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	109	0.79	0.98	39	empty
2	60	0.72	0.98	24	empty
3	158	0.53	0.79	30	GOL
4	104	0.53	0.82	22	empty
5	201	0.51	0.77	30	empty

Interfaces

6 interfaces between chains.

A–B · 2664 Å² buried · 74 hydrogen bonds · protein-protein
C–D · 2658 Å² buried · 60 hydrogen bonds · protein-protein
B–C · 679 Å² buried · 11 hydrogen bonds · protein-protein
A–D · 641 Å² buried · 11 hydrogen bonds · protein-protein
B–D · 298 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (acetylation).

Compared structures

1M4S · Biosynthetic thiolase, Cys89 acetylated, unliganded form · the same entry in another collection · chain A against A, TM-score 1.00
P07097 · AlphaFold monomer V2.0 prediction for acetyl-CoA acetyltransferase (P07097) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P07097
Elsewhere: RCSB PDB 1M4S · PDBe 1M4S · UniProt P07097

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.