MolNFT v1 · #109308 · protein

Crystal structure of thiolase from escherichia COLI

4WYS · Acetyl-CoA acetyltransferase: “Crystal structure of thiolase from escherichia COLI”. X-ray diffraction, 20 pockets (best druggability 0.66). MolNFT v1 #109308 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4WYS
Type: protein
Length: 1,584 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: P76461
Pockets: 20 · best druggability 0.66

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Acetyl-CoA acetyltransferase (EC 2.3.1.9)	protein	396	39% helix, 24% strand	P76461

Pockets

20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	151	0.66	0.87	29	empty
2	140	0.63	0.86	26	empty
3	156	0.62	0.84	28	empty
4	156	0.59	0.83	28	empty
5	118	0.58	0.84	27	empty

Interfaces

6 interfaces between chains.

A–B · 2805 Å² buried · 58 hydrogen bonds · protein-protein
C–D · 2799 Å² buried · 61 hydrogen bonds · protein-protein
B–C · 724 Å² buried · 16 hydrogen bonds · protein-protein
A–D · 703 Å² buried · 18 hydrogen bonds · protein-protein
A–C · 338 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

4WYS · Crystal structure of thiolase from Escherichia coli · the same entry in another collection · chain D against D, TM-score 1.00
P76461 · AlphaFold monomer V2.0 prediction for acetyl-CoA acetyltransferase (P76461) · a predicted model of the same protein · chain B 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 P76461
Elsewhere: RCSB PDB 4WYS · PDBe 4WYS · UniProt P76461

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