MolNFT v1 · #180816 · protein

Zoogloea ramigera biosynthetic thiolase Y218E mutant

7LBZ · Acetyl-CoA acetyltransferase: “Zoogloea ramigera biosynthetic thiolase Y218E mutant”. X-ray diffraction, 2 ligands (COA, SO4), 17 pockets (best druggability 0.70). MolNFT v1 #180816 on GenesisL1: 3D structure, binding sites and…

PDB: 7LBZ
Type: protein
Length: 1,558 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: COA, SO4
Pockets: 17 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Acetyl-CoA acetyltransferase (EC 2.3.1.9)	protein	388	38% helix, 23% strand	P07097
B, C, D	Acetyl-CoA acetyltransferase (EC 2.3.1.9)	protein	390	37% helix, 23% strand	P07097

Ligands and binding sites

COA · Coenzyme A · ligand · 4 copies · chains A, D, B, C
SO4 · Sulfate ion · ion · 2 copies · chains A, B, D

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

Pockets

17 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	61	0.70	0.97	23	empty
2	57	0.70	0.97	22	empty
3	288	0.65	0.81	42	COA
4	241	0.64	0.82	39	COA
5	245	0.59	0.79	35	COA

Interfaces

6 interfaces between chains.

A–B · 2627 Å² buried · 71 hydrogen bonds · protein-protein
C–D · 2620 Å² buried · 69 hydrogen bonds · protein-protein
B–C · 735 Å² buried · 7 hydrogen bonds · protein-protein
A–D · 697 Å² buried · 9 hydrogen bonds · protein-protein
B–D · 287 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (acetylation).

Compared structures

7LBZ · Zoogloea ramigera biosynthetic thiolase Y218E mutant · 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 7LBZ · PDBe 7LBZ · UniProt P07097

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