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Biosynthetic thiolase, CYS89 butyrylated

Analyse Biosynthetic thiolase, CYS89 butyrylated in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1M4T
Type: protein
Length: 1,560 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: 19 · best druggability 0.80

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	390	39% helix, 23% strand	P07097

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B

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

Pockets

19 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	116	0.80	0.98	37	empty
2	123	0.79	0.98	39	empty
3	150	0.57	0.82	27	empty
4	132	0.57	0.82	26	empty
5	159	0.50	0.78	30	empty

Interfaces

6 interfaces between chains.

C–D · 2648 Å² buried · 73 hydrogen bonds · protein-protein
A–B · 2634 Å² buried · 75 hydrogen bonds · protein-protein
B–C · 673 Å² buried · 12 hydrogen bonds · protein-protein
A–D · 646 Å² buried · 11 hydrogen bonds · protein-protein
B–D · 305 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (nonstandard).

Compared structures

1M4T · Biosynthetic thiolase, Cys89 butyrylated · 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 1M4T · PDBe 1M4T · UniProt P07097

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